From bbc465c380f260a8051432837b971142975fd3f8 Mon Sep 17 00:00:00 2001 From: lllangWV Date: Thu, 26 Oct 2023 10:19:25 -0400 Subject: [PATCH] bandsplot,dosplot,bandsdosplot changes, bug fixes, doc updates --- README.md | 3 +- docs/.buildinfo | 2 +- .../plot_compare_bands.py | 7 +- .../plot_compare_bands.ipynb | 4 +- .../plot_ipr.ipynb | 2 +- .../examples_python.zip | Bin 126652 -> 126907 bytes .../plot_ipr.py | 8 ++ .../examples_jupyter.zip | Bin 178139 -> 178397 bytes .../pyprocar/core/brillouin_zone.html | 6 +- docs/_modules/pyprocar/core/dos.html | 6 +- docs/_modules/pyprocar/core/ebs.html | 6 +- docs/_modules/pyprocar/core/fermisurface.html | 6 +- .../pyprocar/core/fermisurface3D.html | 6 +- docs/_modules/pyprocar/core/isosurface.html | 6 +- docs/_modules/pyprocar/core/kpath.html | 6 +- docs/_modules/pyprocar/core/structure.html | 6 +- docs/_modules/pyprocar/core/surface.html | 6 +- docs/_modules/pyprocar/io/abinit.html | 6 +- docs/_modules/pyprocar/io/bxsf.html | 6 +- 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6248 bytes .../source/examples/05-other/plot_bandgap.rst | 2 +- .../05-other/plot_bandgap_codeobj.pickle | Bin 495 -> 495 bytes sphinx/source/examples/05-other/plot_ebs.rst | 2 +- .../examples/05-other/plot_ebs_codeobj.pickle | Bin 12312 -> 12324 bytes .../05-other/plot_kpath_generation.rst | 4 +- .../plot_kpath_generation_codeobj.pickle | Bin 9793 -> 9811 bytes .../examples/05-other/sg_execution_times.rst | 10 +- .../06-PyPoscar/plot_clusters_pyposcar.rst | 2 +- .../plot_clusters_pyposcar_codeobj.pickle | Bin 6306 -> 6324 bytes .../plot_finding_defects_pyposcar.rst | 2 +- ...ot_finding_defects_pyposcar_codeobj.pickle | Bin 7294 -> 7300 bytes .../06-PyPoscar/plot_rdf_cutoff_pyposcar.rst | 2 +- .../plot_rdf_cutoff_pyposcar_codeobj.pickle | Bin 12706 -> 12706 bytes .../06-PyPoscar/plot_subsitution_pyposcar.rst | 2 +- .../plot_subsitution_pyposcar_codeobj.pickle | Bin 23382 -> 23454 bytes .../06-PyPoscar/plot_utils_pyposcar.rst | 2 +- .../plot_utils_pyposcar_codeobj.pickle | Bin 9966 -> 9966 bytes .../06-PyPoscar/sg_execution_times.rst | 12 +- sphinx/source/examples/examples_jupyter.zip | Bin 178139 -> 178397 bytes sphinx/source/examples/examples_python.zip | Bin 126652 -> 126907 bytes 235 files changed, 833 insertions(+), 696 deletions(-) diff --git a/README.md b/README.md index beac2895..4bbdad80 100644 --- a/README.md +++ b/README.md @@ -6,7 +6,7 @@ Notice =========== -- **New Release** We recently updated to a new version 'v6.0.5'. This update encompasses a significant overhaul of the codebase, updated documentation, and . +- **New Release** We recently updated to a new version 'v6.1.6'. This update encompasses a significant overhaul of the codebase, updated documentation, and . - **Support for Previous Versions**: For users who prefer to continue with an older version, we have conveniently archived the previous releases on GitHub, and provided a link to the corresponding documentation. @@ -121,6 +121,7 @@ will bring a help menu. Changelog -------------- +v6.1.6 Oct 10th, 2023 -- bandsplot,dosplot,bandsdosplot chnages, bug fixes, doc updates
v6.1.5 Oct 10th, 2023 -- Feature additions, example gallery additions, and doc updates
v6.1.4 Aug 18th, 2023 -- Bug fixes, example gallery additions, and doc updates
v6.1.3 Aug 7th, 2023 -- Updated install requirements
diff --git a/docs/.buildinfo b/docs/.buildinfo index 2baab642..268c4899 100644 --- a/docs/.buildinfo +++ b/docs/.buildinfo @@ -1,4 +1,4 @@ # Sphinx build info version 1 # This file hashes the configuration used when building these files. When it is not found, a full rebuild will be done. -config: b51496cb65e7392cdce271c3cb5cc200 +config: bbb46bcc16cfe3131c0a094bc7b914a0 tags: 645f666f9bcd5a90fca523b33c5a78b7 diff --git a/docs/_downloads/4c96c34eae3806b1f0b68a4b273c321f/plot_compare_bands.py b/docs/_downloads/4c96c34eae3806b1f0b68a4b273c321f/plot_compare_bands.py index b43999c4..3b439f90 100644 --- a/docs/_downloads/4c96c34eae3806b1f0b68a4b273c321f/plot_compare_bands.py +++ b/docs/_downloads/4c96c34eae3806b1f0b68a4b273c321f/plot_compare_bands.py @@ -38,9 +38,8 @@ ############################################################################### -# When show is equal to False, bandsplot will return a EBSPlot object. -# This object has information about the band structure and has matplotlib.axes.Axes object as an attribute. +# When show is equal to False, bandsplot will return a maplotlib.Figure and maplotlib.axes.Axes object # -ebs_plot = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric', elimit=[-5,5], orbitals=[4,5,6,7,8], show=False) -pyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain', elimit=[-5,5], color='k',ax=ebs_plot.ax, show =True) \ No newline at end of file +fig, ax = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric', elimit=[-5,5], orbitals=[4,5,6,7,8], show=False) +pyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain', elimit=[-5,5], color='k',ax=ax, show =True) \ No newline at end of file diff --git a/docs/_downloads/4df4aea1a6f82010ff5f16d9d88e8610/plot_compare_bands.ipynb b/docs/_downloads/4df4aea1a6f82010ff5f16d9d88e8610/plot_compare_bands.ipynb index e4105439..160296de 100644 --- a/docs/_downloads/4df4aea1a6f82010ff5f16d9d88e8610/plot_compare_bands.ipynb +++ b/docs/_downloads/4df4aea1a6f82010ff5f16d9d88e8610/plot_compare_bands.ipynb @@ -29,7 +29,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "When show is equal to False, bandsplot will return a EBSPlot object.\r\nThis object has information about the band structure and has\r\nmatplotlib.axes.Axes object as an attribute.\r\n" + "When show is equal to False, bandsplot will return a maplotlib.Figure\r\nand maplotlib.axes.Axes object\r\n" ] }, { @@ -40,7 +40,7 @@ }, "outputs": [], "source": [ - "ebs_plot = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric', elimit=[-5,5], orbitals=[4,5,6,7,8], show=False)\npyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain', elimit=[-5,5], color='k',ax=ebs_plot.ax, show =True)" + "fig, ax = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric', elimit=[-5,5], orbitals=[4,5,6,7,8], show=False)\npyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain', elimit=[-5,5], color='k',ax=ax, show =True)" ] } ], diff --git a/docs/_downloads/a5890fb88d040bf16c474641f98c10b9/plot_ipr.ipynb b/docs/_downloads/a5890fb88d040bf16c474641f98c10b9/plot_ipr.ipynb index 46f7e19c..6beeac55 100644 --- a/docs/_downloads/a5890fb88d040bf16c474641f98c10b9/plot_ipr.ipynb +++ b/docs/_downloads/a5890fb88d040bf16c474641f98c10b9/plot_ipr.ipynb @@ -4,7 +4,7 @@ "cell_type": "markdown", "metadata": {}, "source": [ - "# Plotting Inverse participation ratio {#ref_plot_ipr}\r\n\r\nOften it is needed to search for **localized** modes within the band\r\nstructure, typical examples are surface/interface states and defect\r\nlevels. The usual procedure for detecting them is looking for bands with\r\na large projection around the atoms at the surface or defect. This\r\nprocedure is both cumbersome for the user and error-prone. For instance,\r\nthe lowest unoccupied levels of the neutral $C_N$ defect in h-BN has\r\npractically no projection on the defect atom and its nearest neighbors.\r\nThis delayed its identification as a single-photon\r\nemitter.\\[jara2021,auburger2021\\] A much simpler way to detect these\r\nlocalized levels is by means of the **Inverse Participation Ratio**,\r\ndefined as\r\n\r\n$$IPR_{nk} = \\frac{\\sum_{a} |c_{nki}|^4}{\\left(\\sum_a c_{nka}\\right)^2}$$\r\n\r\nwhere the indexes $n,k,a$ are the band, k-point and atom, respectively.\r\nThis function has been extensively applied in the context of Anderson\r\nlocalization.\\[Evers2000\\] However, can capture any kind of\r\nlocalization. A perfectly localized state -**i.e.** localized in a\r\nsingle atom- would have $IPR=1$, but a fully extended state has\r\n$IPR=\\frac{1}{N}$, with $N$ the total number of atoms.\r\n\r\n## Preparation\r\n\r\nBefore diving into plotting, we need to download the example files. Use\r\nthe following code to do this. Once downloaded, specify the\r\n[data_dir]{.title-ref} to point to the location of the downloaded data.\r\n\r\n``` {caption=\"Downloading example\"}\r\nimport pyprocar\r\n\r\nbi2se3_data_dir = pyprocar.download_example(\r\n save_dir='', \r\n material='Bi2Se3-spinorbit-surface',\r\n code='vasp', \r\n spin_calc_type='spin-polarized-colinear',\r\n calc_type='bands'\r\n )\r\n```\r\n" + "# Plotting Inverse participation ratio {#ref_plot_ipr}\r\n\r\nOften it is needed to search for **localized** modes within the band\r\nstructure, typical examples are surface/interface states and defect\r\nlevels. The usual procedure for detecting them is looking for bands with\r\na large projection around the atoms at the surface or defect. This\r\nprocedure is both cumbersome for the user and error-prone. For instance,\r\nthe lowest unoccupied levels of the neutral $C_N$ defect in h-BN has\r\npractically no projection on the defect atom and its nearest neighbors.\r\nThis delayed its identification as a single-photon\r\nemitter.\\[jara2021,auburger2021\\] A much simpler way to detect these\r\nlocalized levels is by means of the **Inverse Participation Ratio**,\r\ndefined as\r\n\r\n$$IPR_{nk} = \\frac{\\sum_{a} |c_{nki}|^4}{\\left(\\sum_a c_{nka}\\right)^2}$$\r\n\r\nwhere the indexes $n,k,a$ are the band, k-point and atom, respectively.\r\nThis function has been extensively applied in the context of Anderson\r\nlocalization.\\[Evers2000\\] However, can capture any kind of\r\nlocalization. A perfectly localized state -**i.e.** localized in a\r\nsingle atom- would have $IPR=1$, but a fully extended state has\r\n$IPR=\\frac{1}{N}$, with $N$ the total number of atoms.\r\n\r\n## Preparation\r\n\r\nBefore diving into plotting, we need to download the example files. Use\r\nthe following code to do this. Once downloaded, specify the\r\n[data_dir]{.title-ref} to point to the location of the downloaded data.\r\n\r\n``` {caption=\"Downloading example\"}\r\nimport pyprocar\r\n\r\nbi2se3_data_dir = pyprocar.download_example(\r\n save_dir='', \r\n material='Bi2Se3-spinorbit-surface',\r\n code='vasp', \r\n spin_calc_type='spin-polarized-colinear',\r\n calc_type='bands'\r\n )\r\n\r\nC_data_dir = pyprocar.download_example(\r\n save_dir='', \r\n material='NV-center',\r\n code='vasp', \r\n spin_calc_type='spin-polarized-colinear',\r\n calc_type='bands'\r\n )\r\n```\r\n" ] }, { diff --git a/docs/_downloads/bc82bea3a5dd7bdba60b65220891d9e5/examples_python.zip b/docs/_downloads/bc82bea3a5dd7bdba60b65220891d9e5/examples_python.zip index 8e25d155b407cff95bf7c439849de8b209722a43..d0fa3d3d5275ccc51cdda3d00e3467dc56950cae 100644 GIT binary patch delta 1626 zcmZWo3rv$&6#fsFLMbgRU;-3@pO;W%7{sXz!TG{u$fLOUhem-a43P>9<*|V}keH|& zlKh(|6LrQdOPr3ml)&a5W&vGdqA|-@9Bi3F%Nv$uGcMbrJEtsj&6<48m+zi?&-w5D zzR!R3|LiA!Ls6daT_W-C*?il_hUc{+A>ZaK(heEL4kBUUAx5#CNNQ4yDI_D`rW{H9 zRdV`C9wbTlzy%S`rZuPu+i$OT)E#tG?@r6Du4-(kl+B6)0BG2c5Ov_7^LOI7-a^!b;?L`OZMGg~(KmJwWUwvaK=FAYLW1uVX|nY(%!6 z+U+M4B3ItJs}apaj`UbeqLs+y%U%8+vd+2QB#x7EcyNzSyg|fuyIU^~5osP7)(Iq1 z=ynB*umYQN^`j>tBDTObuvP~UBvOd23x|D1;m)@WTuOqH0P&ERCLR6=2p*-oFn{~{ zjp6`FV#xSQ5kw9w&w`48U~Pd-adkc{)afOOVd2G?f$N(gRv*+yJFCL1nQvDvv*KX@<$GjFhMQ zrT+F(8<(!-cgLk}+S_VhJh9jfQ8Jl8Nm{n+hj_YU54`q{I6S4Q$)Qgz$^)Mz(qe$f zF-qjM;gfEl??8deUSi$zfUKY-uW+57< zCm@u)hEG_1`K;R26OZdBLCf=Lq3UBQ}3+RMT@7Sj6EJm*R*nxHE3BL2x@{ScN< zLBxu*`d9utI9XH~YcRaKjfQ4eyaxa74sTk+{>3v>bV~Io3ug7gh!O8k(fMR({Fzra zOsJ)9i`S))$CZ00AH8rrM3NYZUS}u&j`nHDkSPF)QXbv=g+Y=S-V>w*qJ0L;cxM`- zI3c(&&0iR?s3y+9Qkl}C4Bc#-H`9wT61>{8vXz2%~z~oEt1$4EJ0IMtz`Oq<#MidK@G%$g-(2XL{Sz6qpZXlYO z83v@;&Nhi;Zpjv%!csCer`ZpfKio9#2h&J4hJ2I{3%`hlOx?MyW_z2QH_!Xr=bm%V zd!N&vCS_Oul&OuSEF?zYzt}G0cj}#T7S?6-8s%demO~&mE=t3)38d>bMn=8RWi$=u zY+O^y1c8T6z`ti9-rJsoq3@Rz9WXXKT%yC;WUF^&h-yWeSlMWAdq#+jmNwDe`liF# zVsY6Wt)j*1aJxiTqfNA0S{uYRm(yMEayxAzf8%1(y-f+5?bZy-JGQorSLyLQ87*5V zh0Eo%Tiq^OhFTGsrdFsGHfviQ-y{}@p3bUhkGbGR)^m=sq>F8hjw510rPFQG|JQmP z^)>XB;p@>TK^TqlmKXjd^B6bCyxqH$O17T5KU;BA#$pH@s!otG1A)_)gG#0&;A^&o zv)u$r+Y{BSih#ZAo{HrWc)iye#&QW<{N#2hGZA>NUmwY;30(O0BN=;xK;H0+`7 zhN7?lI%NiL2rD5j&jy~z0Qb8a4yf5~;&febNzL{Wy3-3MBbbp;?Eu)ctenvGA-ECE zDhYYUU@DoBukgq;RB&VAZ_`l5jfF`wP{WOd$7f()gw$AgcLsKe(n}G9q<~9jv=)Y8?JTJHHDSvvB(Ccz=PR3Wa2B*8-I?jhg_+RtFhSt4Rg$Exic53(g<|3y z?LB4=W*xFur3}8yUGJa-OB?vqcC3SYVadHmy z+#RU&QJR_)xWxzCxJ$5>6We?6s1Gu^TksMm20rFQGS2%Tnp+2-aMpR&)7_tjh4a)f z*$DT|6M60;HqFysvJ>`mBGc>HGi<>9K2njjaE+6PN3m`J;xTIhG$Q%Tbl<7|axWc~ zhhB2rJ2$yBhno;TTcEv7_c)P&x9NpD5|=q!H0!CE(@Q=BnbdUm%)>oD(;)HKEXk{X zh~`DumO>6Tnas(Tuc-xrhqU@j3P5c>oz$!ZZLkS4I{Fu>c4pkOwM|Q~K_u6k#;zap zCxi%+fkC8+Fg0H;{_qD<@X$$AkFvNb39}5K!igpNVl+3nxJ1QPw+D)) zp#A}~=2m+5diR#@ttnkB&d_eK2pWk=`e(Hx*KBst% z2=b%7 diff --git a/docs/_downloads/cc17acbaf1a277703c0d7600aeaf250a/plot_ipr.py b/docs/_downloads/cc17acbaf1a277703c0d7600aeaf250a/plot_ipr.py index 085bd342..4e5b77cb 100644 --- a/docs/_downloads/cc17acbaf1a277703c0d7600aeaf250a/plot_ipr.py +++ b/docs/_downloads/cc17acbaf1a277703c0d7600aeaf250a/plot_ipr.py @@ -36,6 +36,14 @@ spin_calc_type='spin-polarized-colinear', calc_type='bands' ) + + C_data_dir = pyprocar.download_example( + save_dir='', + material='NV-center', + code='vasp', + spin_calc_type='spin-polarized-colinear', + calc_type='bands' + ) """ ############################################################################### diff --git a/docs/_downloads/fb625db3c50d423b1b7881136ffdeec8/examples_jupyter.zip b/docs/_downloads/fb625db3c50d423b1b7881136ffdeec8/examples_jupyter.zip index ae58d9d6b4881b803608d4dbcb1f6db2ee0057ee..706d77b7f5c2e516f37894c3229e880a08ec69ff 100644 GIT binary patch delta 1612 zcmZWp4NR1E82^8mgX0c3xWU~C$9s8vh=b|>P zO$d7D9$On_DO!AUaJQr-nk!34-7K5*0XoTAj9j@HnCtl;%=ylDdv3q`z0dRfpZ9%! 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PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/dos.html b/docs/_modules/pyprocar/core/dos.html index 33595dba..2fc23aaf 100644 --- a/docs/_modules/pyprocar/core/dos.html +++ b/docs/_modules/pyprocar/core/dos.html @@ -7,7 +7,7 @@ - pyprocar.core.dos — PyProcar 6.1.4 documentation + pyprocar.core.dos — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/ebs.html b/docs/_modules/pyprocar/core/ebs.html index 64f72ee9..702f1967 100644 --- a/docs/_modules/pyprocar/core/ebs.html +++ b/docs/_modules/pyprocar/core/ebs.html @@ -7,7 +7,7 @@ - pyprocar.core.ebs — PyProcar 6.1.4 documentation + pyprocar.core.ebs — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/fermisurface.html b/docs/_modules/pyprocar/core/fermisurface.html index d926769a..04466f48 100644 --- a/docs/_modules/pyprocar/core/fermisurface.html +++ b/docs/_modules/pyprocar/core/fermisurface.html @@ -7,7 +7,7 @@ - pyprocar.core.fermisurface — PyProcar 6.1.4 documentation + pyprocar.core.fermisurface — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/fermisurface3D.html b/docs/_modules/pyprocar/core/fermisurface3D.html index 761bfe1d..eee8a419 100644 --- a/docs/_modules/pyprocar/core/fermisurface3D.html +++ b/docs/_modules/pyprocar/core/fermisurface3D.html @@ -7,7 +7,7 @@ - pyprocar.core.fermisurface3D — PyProcar 6.1.4 documentation + pyprocar.core.fermisurface3D — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/isosurface.html b/docs/_modules/pyprocar/core/isosurface.html index 6f7c1a1b..521c8707 100644 --- a/docs/_modules/pyprocar/core/isosurface.html +++ b/docs/_modules/pyprocar/core/isosurface.html @@ -7,7 +7,7 @@ - pyprocar.core.isosurface — PyProcar 6.1.4 documentation + pyprocar.core.isosurface — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/kpath.html b/docs/_modules/pyprocar/core/kpath.html index 608f497e..abca9e88 100644 --- a/docs/_modules/pyprocar/core/kpath.html +++ b/docs/_modules/pyprocar/core/kpath.html @@ -7,7 +7,7 @@ - pyprocar.core.kpath — PyProcar 6.1.4 documentation + pyprocar.core.kpath — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/structure.html b/docs/_modules/pyprocar/core/structure.html index 4d492eef..32dff511 100644 --- a/docs/_modules/pyprocar/core/structure.html +++ b/docs/_modules/pyprocar/core/structure.html @@ -7,7 +7,7 @@ - pyprocar.core.structure — PyProcar 6.1.4 documentation + pyprocar.core.structure — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/core/surface.html b/docs/_modules/pyprocar/core/surface.html index 2de1e8a8..473e1209 100644 --- a/docs/_modules/pyprocar/core/surface.html +++ b/docs/_modules/pyprocar/core/surface.html @@ -7,7 +7,7 @@ - pyprocar.core.surface — PyProcar 6.1.4 documentation + pyprocar.core.surface — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/io/abinit.html b/docs/_modules/pyprocar/io/abinit.html index c4ffe6c7..a115dc0b 100644 --- a/docs/_modules/pyprocar/io/abinit.html +++ b/docs/_modules/pyprocar/io/abinit.html @@ -7,7 +7,7 @@ - pyprocar.io.abinit — PyProcar 6.1.4 documentation + pyprocar.io.abinit — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/io/bxsf.html b/docs/_modules/pyprocar/io/bxsf.html index f15666b3..fd9ebf04 100644 --- a/docs/_modules/pyprocar/io/bxsf.html +++ b/docs/_modules/pyprocar/io/bxsf.html @@ -7,7 +7,7 @@ - pyprocar.io.bxsf — PyProcar 6.1.4 documentation + pyprocar.io.bxsf — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/io/lobster.html b/docs/_modules/pyprocar/io/lobster.html index e37a0865..c82e340d 100644 --- a/docs/_modules/pyprocar/io/lobster.html +++ b/docs/_modules/pyprocar/io/lobster.html @@ -7,7 +7,7 @@ - pyprocar.io.lobster — PyProcar 6.1.4 documentation + pyprocar.io.lobster — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/io/qe.html b/docs/_modules/pyprocar/io/qe.html index d7869e84..862929cd 100644 --- a/docs/_modules/pyprocar/io/qe.html +++ b/docs/_modules/pyprocar/io/qe.html @@ -7,7 +7,7 @@ - pyprocar.io.qe — PyProcar 6.1.4 documentation + pyprocar.io.qe — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/io/siesta.html b/docs/_modules/pyprocar/io/siesta.html index 1c1204ce..1ae4d7e1 100644 --- a/docs/_modules/pyprocar/io/siesta.html +++ b/docs/_modules/pyprocar/io/siesta.html @@ -7,7 +7,7 @@ - pyprocar.io.siesta — PyProcar 6.1.4 documentation + pyprocar.io.siesta — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/plotter/dos_plot.html b/docs/_modules/pyprocar/plotter/dos_plot.html index 6fd930b6..5eff22ab 100644 --- a/docs/_modules/pyprocar/plotter/dos_plot.html +++ b/docs/_modules/pyprocar/plotter/dos_plot.html @@ -7,7 +7,7 @@ - pyprocar.plotter.dos_plot — PyProcar 6.1.4 documentation + pyprocar.plotter.dos_plot — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/plotter/ebs_plot.html b/docs/_modules/pyprocar/plotter/ebs_plot.html index 33ed9db1..3ac4a4f2 100644 --- a/docs/_modules/pyprocar/plotter/ebs_plot.html +++ b/docs/_modules/pyprocar/plotter/ebs_plot.html @@ -7,7 +7,7 @@ - pyprocar.plotter.ebs_plot — PyProcar 6.1.4 documentation + pyprocar.plotter.ebs_plot — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/plotter/procarplot.html b/docs/_modules/pyprocar/plotter/procarplot.html index 131a115c..4e2a8237 100644 --- a/docs/_modules/pyprocar/plotter/procarplot.html +++ b/docs/_modules/pyprocar/plotter/procarplot.html @@ -7,7 +7,7 @@ - pyprocar.plotter.procarplot — PyProcar 6.1.4 documentation + pyprocar.plotter.procarplot — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/pyposcar/poscar.html b/docs/_modules/pyprocar/pyposcar/poscar.html index 236426ea..f0dac54d 100644 --- a/docs/_modules/pyprocar/pyposcar/poscar.html +++ b/docs/_modules/pyprocar/pyposcar/poscar.html @@ -7,7 +7,7 @@ - pyprocar.pyposcar.poscar — PyProcar 6.1.4 documentation + pyprocar.pyposcar.poscar — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/pyposcar/poscarUtils.html b/docs/_modules/pyprocar/pyposcar/poscarUtils.html index 73422ab9..2ed30d21 100644 --- a/docs/_modules/pyprocar/pyposcar/poscarUtils.html +++ b/docs/_modules/pyprocar/pyposcar/poscarUtils.html @@ -7,7 +7,7 @@ - pyprocar.pyposcar.poscarUtils — PyProcar 6.1.4 documentation + pyprocar.pyposcar.poscarUtils — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptBandGap.html b/docs/_modules/pyprocar/scripts/scriptBandGap.html index c9896896..9b3c86af 100644 --- a/docs/_modules/pyprocar/scripts/scriptBandGap.html +++ b/docs/_modules/pyprocar/scripts/scriptBandGap.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptBandGap — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptBandGap — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptBandsDosplot.html b/docs/_modules/pyprocar/scripts/scriptBandsDosplot.html index 6aba5eb1..5b153687 100644 --- a/docs/_modules/pyprocar/scripts/scriptBandsDosplot.html +++ b/docs/_modules/pyprocar/scripts/scriptBandsDosplot.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptBandsDosplot — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptBandsDosplot — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

@@ -521,14 +521,14 @@

Source code for pyprocar.scripts.scriptBandsDosplot

# bands_settings, dos_settings = parse_kwargs(kwargs,bands_settings, dos_settings) #plots bandsplot and dosplot - ebs_plot = bandsplot(**bands_settings) - edos_plot = dosplot(**dos_settings) + ebs_plot_fig, ebs_plot_ax = bandsplot(**bands_settings) + edos_plot_fig, edos_plot_ax = dosplot(**dos_settings) plt.close('all') fig = plt.figure(figsize = (16.5,5.5), clear = True) # combines bandsplot and dos plot - ax_ebs,ax_dos = combine_axes(ebs_plot.fig,edos_plot.fig,fig, plot_color_bar = plot_color_bar) + ax_ebs,ax_dos = combine_axes(ebs_plot_fig, edos_plot_fig, fig, plot_color_bar = plot_color_bar) # axes opitions if elimit is not None: @@ -553,7 +553,9 @@

Source code for pyprocar.scripts.scriptBandsDosplot

plt.savefig(savefig)#), bbox_inches="tight") plt.clf() if show: - plt.show()
+ plt.show() + + return fig, ax_ebs, ax_dos
def combine_axes(fig_ebs,fig_dos,fig, plot_color_bar = True): diff --git a/docs/_modules/pyprocar/scripts/scriptBandsplot.html b/docs/_modules/pyprocar/scripts/scriptBandsplot.html index d644c747..e858dbee 100644 --- a/docs/_modules/pyprocar/scripts/scriptBandsplot.html +++ b/docs/_modules/pyprocar/scripts/scriptBandsplot.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptBandsplot — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptBandsplot — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

@@ -699,7 +699,7 @@

Source code for pyprocar.scripts.scriptBandsplot

if show: ebs_plot.show() - return ebs_plot
+ return ebs_plot.fig, ebs_plot.ax diff --git a/docs/_modules/pyprocar/scripts/scriptBandsplot_2d.html b/docs/_modules/pyprocar/scripts/scriptBandsplot_2d.html index d3db45a2..cb5731c3 100644 --- a/docs/_modules/pyprocar/scripts/scriptBandsplot_2d.html +++ b/docs/_modules/pyprocar/scripts/scriptBandsplot_2d.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptBandsplot_2d — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptBandsplot_2d — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptCat.html b/docs/_modules/pyprocar/scripts/scriptCat.html index 08a0d8ae..01b55518 100644 --- a/docs/_modules/pyprocar/scripts/scriptCat.html +++ b/docs/_modules/pyprocar/scripts/scriptCat.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptCat — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptCat — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptDosplot.html b/docs/_modules/pyprocar/scripts/scriptDosplot.html index 68082446..bdd4806a 100644 --- a/docs/_modules/pyprocar/scripts/scriptDosplot.html +++ b/docs/_modules/pyprocar/scripts/scriptDosplot.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptDosplot — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptDosplot — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

@@ -452,7 +452,6 @@

Source code for pyprocar.scripts.scriptDosplot

code:str="vasp", dirname:str=None, mode:str="plain", - interpolation_factor:int=1, orientation:str="horizontal", spins:List[int]=None, atoms:List[int]=None, @@ -464,7 +463,6 @@

Source code for pyprocar.scripts.scriptDosplot

savefig:str=None, projection_mask=None, ax:plt.Axes=None, - verbose:bool=True, show:bool=True, print_plot_opts:bool=False, **kwargs @@ -500,12 +498,6 @@

Source code for pyprocar.scripts.scriptDosplot

e.g. ``mode='stack'`` - interpolation_factor : int, optional (default ``None``) - Number of points in energy axis is multiplied by this factor - and interpolated using cubic - spline. - - e.g. ``interpolation_factor=3`` orientation : str, optional (default ``horizontal'``) The orientation of the DOS plot. options are @@ -707,7 +699,7 @@

Source code for pyprocar.scripts.scriptDosplot

if elimit is None: elimit = [dos.energies.min(), dos.energies.max()] - edos_plot = DOSPlot(dos = dos, structure = structure, **kwargs) + edos_plot = DOSPlot(dos = dos, structure = structure, ax=ax, **kwargs) if mode == "plain": edos_plot.plot_dos(spins=spins, orientation = orientation) @@ -784,7 +776,7 @@

Source code for pyprocar.scripts.scriptDosplot

edos_plot.save(savefig) if show: edos_plot.show() - return edos_plot

+ return edos_plot.fig, edos_plot.ax
diff --git a/docs/_modules/pyprocar/scripts/scriptFermi2D.html b/docs/_modules/pyprocar/scripts/scriptFermi2D.html index 6df7f942..d2fddddc 100644 --- a/docs/_modules/pyprocar/scripts/scriptFermi2D.html +++ b/docs/_modules/pyprocar/scripts/scriptFermi2D.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptFermi2D — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptFermi2D — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptFermi3D.html b/docs/_modules/pyprocar/scripts/scriptFermi3D.html index 772b4258..cc01b4d0 100644 --- a/docs/_modules/pyprocar/scripts/scriptFermi3D.html +++ b/docs/_modules/pyprocar/scripts/scriptFermi3D.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptFermi3D — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptFermi3D — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptFermiHandler.html b/docs/_modules/pyprocar/scripts/scriptFermiHandler.html index 1908494b..9f003064 100644 --- a/docs/_modules/pyprocar/scripts/scriptFermiHandler.html +++ b/docs/_modules/pyprocar/scripts/scriptFermiHandler.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptFermiHandler — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptFermiHandler — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptFilter.html b/docs/_modules/pyprocar/scripts/scriptFilter.html index cb9f70b3..0e988cee 100644 --- a/docs/_modules/pyprocar/scripts/scriptFilter.html +++ b/docs/_modules/pyprocar/scripts/scriptFilter.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptFilter — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptFilter — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptKmesh2D.html b/docs/_modules/pyprocar/scripts/scriptKmesh2D.html index 0641dfc1..e1734a0e 100644 --- a/docs/_modules/pyprocar/scripts/scriptKmesh2D.html +++ b/docs/_modules/pyprocar/scripts/scriptKmesh2D.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptKmesh2D — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptKmesh2D — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptKpath.html b/docs/_modules/pyprocar/scripts/scriptKpath.html index 4b461310..739a7b17 100644 --- a/docs/_modules/pyprocar/scripts/scriptKpath.html +++ b/docs/_modules/pyprocar/scripts/scriptKpath.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptKpath — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptKpath — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptRepair.html b/docs/_modules/pyprocar/scripts/scriptRepair.html index 89611ca7..66a829b5 100644 --- a/docs/_modules/pyprocar/scripts/scriptRepair.html +++ b/docs/_modules/pyprocar/scripts/scriptRepair.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptRepair — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptRepair — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

diff --git a/docs/_modules/pyprocar/scripts/scriptUnfold.html b/docs/_modules/pyprocar/scripts/scriptUnfold.html index 96c15e62..d453d6b7 100644 --- a/docs/_modules/pyprocar/scripts/scriptUnfold.html +++ b/docs/_modules/pyprocar/scripts/scriptUnfold.html @@ -7,7 +7,7 @@ - pyprocar.scripts.scriptUnfold — PyProcar 6.1.4 documentation + pyprocar.scripts.scriptUnfold — PyProcar 6.1.5 documentation @@ -39,7 +39,7 @@ - + @@ -109,7 +109,7 @@ -

PyProcar 6.1.4 documentation

+

PyProcar 6.1.5 documentation

@@ -647,8 +647,10 @@

Source code for pyprocar.scripts.scriptUnfold

width_weights = weights else: width_weights = None + color_mask = projection_mask - width_mask = projection_mask + width_mask = unfold_mask + width_weights = ebs_plot.ebs.weights if mode == "parametric": ebs_plot.plot_parameteric( color_weights=color_weights, @@ -681,7 +683,7 @@

Source code for pyprocar.scripts.scriptUnfold

ebs_plot.save(savefig) if show: ebs_plot.show() - return ebs_plot
+ return ebs_plot.fig, ebs_plot.ax
diff --git a/docs/_sources/examples/00-band_structure/plot_atomic_levels.rst.txt b/docs/_sources/examples/00-band_structure/plot_atomic_levels.rst.txt index c978bd07..8eb7a42e 100644 --- a/docs/_sources/examples/00-band_structure/plot_atomic_levels.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_atomic_levels.rst.txt @@ -120,14 +120,14 @@ The plot will display energy levels for specific atoms in the range of -6 to 6 e Atomic plot: spd.shape : (2, 246, 98, 1, 9, 2) Atomic plot: kpoints.shape: (2, 3) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 1.706 seconds) + **Total running time of the script:** ( 0 minutes 1.900 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_atomic_levels.py: diff --git a/docs/_sources/examples/00-band_structure/plot_autobands.rst.txt b/docs/_sources/examples/00-band_structure/plot_autobands.rst.txt index 1b94eb8b..2ce9caad 100644 --- a/docs/_sources/examples/00-band_structure/plot_autobands.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_autobands.rst.txt @@ -165,7 +165,7 @@ and the associated localized states. .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 26.575 seconds) + **Total running time of the script:** ( 0 minutes 27.777 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_autobands.py: diff --git a/docs/_sources/examples/00-band_structure/plot_bandsplot_configurations.rst.txt b/docs/_sources/examples/00-band_structure/plot_bandsplot_configurations.rst.txt index 3e8c104f..4ac5f982 100644 --- a/docs/_sources/examples/00-band_structure/plot_bandsplot_configurations.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_bandsplot_configurations.rst.txt @@ -133,7 +133,7 @@ Before diving into plotting, we need to download the example files. Use the foll figure_size : {'description': 'The size of the figure (width, height) in inches.', 'value': [9, 6]} dpi : {'description': "The resolution in dots per inch. If 'figure', use the figure's dpi value.", 'value': 'figure'} - + (
, ) @@ -187,7 +187,7 @@ Before diving into plotting, we need to download the example files. Use the foll ret.shape (300, 12, 2) - + (
, ) @@ -236,7 +236,7 @@ Before diving into plotting, we need to download the example files. Use the foll ret.shape (300, 12, 2) - + (
, ) @@ -285,14 +285,14 @@ Before diving into plotting, we need to download the example files. Use the foll ret.shape (300, 12, 2) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 2.565 seconds) + **Total running time of the script:** ( 0 minutes 2.895 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_bandsplot_configurations.py: diff --git a/docs/_sources/examples/00-band_structure/plot_colinear.rst.txt b/docs/_sources/examples/00-band_structure/plot_colinear.rst.txt index 5ede475c..2794f720 100644 --- a/docs/_sources/examples/00-band_structure/plot_colinear.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_colinear.rst.txt @@ -95,7 +95,7 @@ Plain mode -------------------------------------------------------- - + (
, ) @@ -149,7 +149,7 @@ For details on the meaning of the indices of the atomic projection please refer ret.shape (300, 10, 1) - + (
, ) @@ -205,7 +205,7 @@ For details on the meaning of the indices of the atomic projection please refer ret.shape (300, 10, 1) - + (
, ) @@ -258,7 +258,7 @@ Scatter mode ret.shape (300, 10, 1) - + (
, ) @@ -308,7 +308,7 @@ overlay_species mode ret.shape (300, 10, 1) - + (
, ) @@ -360,7 +360,7 @@ overlay_orbtials mode ret.shape (300, 10, 1) ret.shape (300, 10, 1) - + (
, ) @@ -408,7 +408,7 @@ overlay mode ret.shape (300, 10, 1) - + (
, ) @@ -454,14 +454,14 @@ overlay mode by orbital names ret.shape (300, 10, 1) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 3.194 seconds) + **Total running time of the script:** ( 0 minutes 3.390 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_colinear.py: diff --git a/docs/_sources/examples/00-band_structure/plot_compare_bands.rst.txt b/docs/_sources/examples/00-band_structure/plot_compare_bands.rst.txt index 1daea02e..9602220f 100644 --- a/docs/_sources/examples/00-band_structure/plot_compare_bands.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_compare_bands.rst.txt @@ -66,19 +66,18 @@ importing pyprocar and specifying local data_dir -.. GENERATED FROM PYTHON SOURCE LINES 41-44 +.. GENERATED FROM PYTHON SOURCE LINES 41-43 -When show is equal to False, bandsplot will return a EBSPlot object. -This object has information about the band structure and has matplotlib.axes.Axes object as an attribute. +When show is equal to False, bandsplot will return a maplotlib.Figure and maplotlib.axes.Axes object -.. GENERATED FROM PYTHON SOURCE LINES 44-46 +.. GENERATED FROM PYTHON SOURCE LINES 43-45 .. code-block:: default - ebs_plot = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric', elimit=[-5,5], orbitals=[4,5,6,7,8], show=False) - pyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain', elimit=[-5,5], color='k',ax=ebs_plot.ax, show =True) + fig, ax = pyprocar.bandsplot(code='vasp', dirname = vasp_data_dir, mode='parametric', elimit=[-5,5], orbitals=[4,5,6,7,8], show=False) + pyprocar.bandsplot(code='qe', dirname = qe_data_dir, mode='plain', elimit=[-5,5], color='k',ax=ax, show =True) .. image-sg:: /examples/00-band_structure/images/sphx_glr_plot_compare_bands_001.png @@ -111,14 +110,14 @@ This object has information about the band structure and has matplotlib.axes.Axe -------------------------------------------------------- - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 0.491 seconds) + **Total running time of the script:** ( 0 minutes 0.515 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_compare_bands.py: diff --git a/docs/_sources/examples/00-band_structure/plot_ipr.rst.txt b/docs/_sources/examples/00-band_structure/plot_ipr.rst.txt index 423067d8..6f81766b 100644 --- a/docs/_sources/examples/00-band_structure/plot_ipr.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_ipr.rst.txt @@ -56,13 +56,21 @@ Use the following code to do this. Once downloaded, specify the `data_dir` to po calc_type='bands' ) -.. GENERATED FROM PYTHON SOURCE LINES 42-45 + C_data_dir = pyprocar.download_example( + save_dir='', + material='NV-center', + code='vasp', + spin_calc_type='spin-polarized-colinear', + calc_type='bands' + ) + +.. GENERATED FROM PYTHON SOURCE LINES 50-53 Setting up the environment -------------------------- First, we will import the necessary libraries and set up our data directory path. -.. GENERATED FROM PYTHON SOURCE LINES 45-56 +.. GENERATED FROM PYTHON SOURCE LINES 53-64 .. code-block:: default @@ -84,7 +92,7 @@ First, we will import the necessary libraries and set up our data directory path -.. GENERATED FROM PYTHON SOURCE LINES 57-65 +.. GENERATED FROM PYTHON SOURCE LINES 65-73 Topologically-protected surface states in :math:`Bi_2Se_3` ----------------------------------------------------------- @@ -95,7 +103,7 @@ in contrast a extended state cover the six quintuple layers. The ratio between the localization of both types of states is 1 to 3, and the $IPR$ has enough resolution to provide a clear visual identification. The PyProcar code is: -.. GENERATED FROM PYTHON SOURCE LINES 65-75 +.. GENERATED FROM PYTHON SOURCE LINES 73-83 .. code-block:: default @@ -132,11 +140,11 @@ The PyProcar code is: -------------------------------------------------------- - + (
, ) -.. GENERATED FROM PYTHON SOURCE LINES 76-87 +.. GENERATED FROM PYTHON SOURCE LINES 84-95 :math:`NV^-` defect in diamond --------------------------------- @@ -150,7 +158,7 @@ of the spin channel labelled `spin-1`. The calculation of the main emission line which can be simulated by fixing the occupations of the mentioned levels, **i.e.** the :math:`\Delta` SCFmethod.[Jin2021] The pyprocar code is: -.. GENERATED FROM PYTHON SOURCE LINES 87-94 +.. GENERATED FROM PYTHON SOURCE LINES 95-102 .. code-block:: default @@ -189,14 +197,14 @@ The pyprocar code is: Atomic plot: spd.shape : (2, 540, 215, 1, 9, 2) Atomic plot: kpoints.shape: (2, 3) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 24.290 seconds) + **Total running time of the script:** ( 0 minutes 24.654 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_ipr.py: diff --git a/docs/_sources/examples/00-band_structure/plot_noncolinear_qe.rst.txt b/docs/_sources/examples/00-band_structure/plot_noncolinear_qe.rst.txt index ab9bb60e..2c1ef483 100644 --- a/docs/_sources/examples/00-band_structure/plot_noncolinear_qe.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_noncolinear_qe.rst.txt @@ -109,7 +109,7 @@ Plain mode -------------------------------------------------------- - + (
, ) @@ -164,14 +164,14 @@ For details on the meaning of the indices of the atomic projection please refer ret.shape (91, 24, 1) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 1.575 seconds) + **Total running time of the script:** ( 0 minutes 1.621 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_noncolinear_qe.py: diff --git a/docs/_sources/examples/00-band_structure/plot_noncolinear_vasp.rst.txt b/docs/_sources/examples/00-band_structure/plot_noncolinear_vasp.rst.txt index b6bb1be0..67b92dc2 100644 --- a/docs/_sources/examples/00-band_structure/plot_noncolinear_vasp.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_noncolinear_vasp.rst.txt @@ -96,7 +96,7 @@ Plain mode -------------------------------------------------------- - + (
, ) @@ -150,14 +150,14 @@ For details on the meaning of the indices of the atomic projection please refer ret.shape (300, 20, 1) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 1.983 seconds) + **Total running time of the script:** ( 0 minutes 2.164 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_noncolinear_vasp.py: diff --git a/docs/_sources/examples/00-band_structure/plot_spin_polarized.rst.txt b/docs/_sources/examples/00-band_structure/plot_spin_polarized.rst.txt index 6a81c2a3..d4fdc178 100644 --- a/docs/_sources/examples/00-band_structure/plot_spin_polarized.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_spin_polarized.rst.txt @@ -98,7 +98,7 @@ The default settings bandsplot will plot the spin-up and spin-down bands on the -------------------------------------------------------- - + (
, ) @@ -142,7 +142,7 @@ The keyword spins can also be used to select which spin bands to plot -------------------------------------------------------- - + (
, ) @@ -195,7 +195,7 @@ For details on the meaning of the indices of the atomic projection please refer ret.shape (300, 12, 2) - + (
, ) @@ -247,14 +247,14 @@ Scatter mode ret.shape (300, 12, 2) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 2.826 seconds) + **Total running time of the script:** ( 0 minutes 2.706 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_spin_polarized.py: diff --git a/docs/_sources/examples/00-band_structure/plot_unfolding.rst.txt b/docs/_sources/examples/00-band_structure/plot_unfolding.rst.txt index 52350f02..27e53af8 100644 --- a/docs/_sources/examples/00-band_structure/plot_unfolding.rst.txt +++ b/docs/_sources/examples/00-band_structure/plot_unfolding.rst.txt @@ -106,7 +106,7 @@ Plotting primitive bands -------------------------------------------------------- - + (
, ) @@ -154,7 +154,7 @@ For the KPOINTS, the paths need to be changed to reflect the change in the unitc |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -188,14 +188,14 @@ For the KPOINTS, the paths need to be changed to reflect the change in the unitc See: https://matplotlib.org/stable/tutorials/intermediate/legend_guide.html#controlling-the-legend-entries self.ax.legend(self.handles, labels) - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 22.473 seconds) + **Total running time of the script:** ( 0 minutes 23.498 seconds) .. _sphx_glr_download_examples_00-band_structure_plot_unfolding.py: diff --git a/docs/_sources/examples/00-band_structure/sg_execution_times.rst.txt b/docs/_sources/examples/00-band_structure/sg_execution_times.rst.txt index 2b8ec5ef..409e937d 100644 --- a/docs/_sources/examples/00-band_structure/sg_execution_times.rst.txt +++ b/docs/_sources/examples/00-band_structure/sg_execution_times.rst.txt @@ -6,26 +6,26 @@ Computation times ================= -**01:27.679** total execution time for **examples_00-band_structure** files: +**01:31.121** total execution time for **examples_00-band_structure** files: +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_autobands.py` (``plot_autobands.py``) | 00:26.575 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_autobands.py` (``plot_autobands.py``) | 00:27.777 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_ipr.py` (``plot_ipr.py``) | 00:24.290 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_ipr.py` (``plot_ipr.py``) | 00:24.654 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_unfolding.py` (``plot_unfolding.py``) | 00:22.473 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_unfolding.py` (``plot_unfolding.py``) | 00:23.498 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_colinear.py` (``plot_colinear.py``) | 00:03.194 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_colinear.py` (``plot_colinear.py``) | 00:03.390 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_spin_polarized.py` (``plot_spin_polarized.py``) | 00:02.826 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_bandsplot_configurations.py` (``plot_bandsplot_configurations.py``) | 00:02.895 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_bandsplot_configurations.py` (``plot_bandsplot_configurations.py``) | 00:02.565 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_spin_polarized.py` (``plot_spin_polarized.py``) | 00:02.706 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_noncolinear_vasp.py` (``plot_noncolinear_vasp.py``) | 00:01.983 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_noncolinear_vasp.py` (``plot_noncolinear_vasp.py``) | 00:02.164 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_atomic_levels.py` (``plot_atomic_levels.py``) | 00:01.706 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_atomic_levels.py` (``plot_atomic_levels.py``) | 00:01.900 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_noncolinear_qe.py` (``plot_noncolinear_qe.py``) | 00:01.575 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_noncolinear_qe.py` (``plot_noncolinear_qe.py``) | 00:01.621 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_00-band_structure_plot_compare_bands.py` (``plot_compare_bands.py``) | 00:00.491 | 0.0 MB | +| :ref:`sphx_glr_examples_00-band_structure_plot_compare_bands.py` (``plot_compare_bands.py``) | 00:00.515 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/_sources/examples/01-dos/plot_colinear_dos.rst.txt b/docs/_sources/examples/01-dos/plot_colinear_dos.rst.txt index 8df78e02..f0149563 100644 --- a/docs/_sources/examples/01-dos/plot_colinear_dos.rst.txt +++ b/docs/_sources/examples/01-dos/plot_colinear_dos.rst.txt @@ -95,7 +95,7 @@ Plain mode -------------------------------------------------------- - + (
, ) @@ -148,7 +148,7 @@ For details on the meaning of the indices of the atomic projection please refer -------------------------------------------------------- - + (
, ) @@ -203,7 +203,7 @@ For details on the meaning of the indices of the atomic projection please refer -------------------------------------------------------- - + (
, ) @@ -253,7 +253,7 @@ stack_species mode The plot only considers orbitals [4, 5, 6, 7, 8] - + (
, ) @@ -303,7 +303,7 @@ stack_orbtials mode The plot only considers atoms ['Fe'] - + (
, ) @@ -350,14 +350,14 @@ overlay mode -------------------------------------------------------- - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 26.502 seconds) + **Total running time of the script:** ( 0 minutes 27.759 seconds) .. _sphx_glr_download_examples_01-dos_plot_colinear_dos.py: diff --git a/docs/_sources/examples/01-dos/plot_dosplot_configurations.rst.txt b/docs/_sources/examples/01-dos/plot_dosplot_configurations.rst.txt index 0b88aec0..37644410 100644 --- a/docs/_sources/examples/01-dos/plot_dosplot_configurations.rst.txt +++ b/docs/_sources/examples/01-dos/plot_dosplot_configurations.rst.txt @@ -141,7 +141,7 @@ Before diving into plotting, we need to download the example files. Use the foll y_label : {'description': 'The label for the y-axis.', 'value': 'DOS'} dpi : {'description': "The resolution in dots per inch. If 'figure', use the figure's dpi value.", 'value': 'figure'} - + (
, ) @@ -193,7 +193,7 @@ Before diving into plotting, we need to download the example files. Use the foll -------------------------------------------------------- - + (
, ) @@ -241,14 +241,14 @@ Before diving into plotting, we need to download the example files. Use the foll -------------------------------------------------------- - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 1.677 seconds) + **Total running time of the script:** ( 0 minutes 1.731 seconds) .. _sphx_glr_download_examples_01-dos_plot_dosplot_configurations.py: diff --git a/docs/_sources/examples/01-dos/plot_noncolinear_dos_qe.rst.txt b/docs/_sources/examples/01-dos/plot_noncolinear_dos_qe.rst.txt index b445552b..680cf0eb 100644 --- a/docs/_sources/examples/01-dos/plot_noncolinear_dos_qe.rst.txt +++ b/docs/_sources/examples/01-dos/plot_noncolinear_dos_qe.rst.txt @@ -105,14 +105,14 @@ For details on the meaning of the indices of the atomic projection please refer -------------------------------------------------------- - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 22.363 seconds) + **Total running time of the script:** ( 0 minutes 22.943 seconds) .. _sphx_glr_download_examples_01-dos_plot_noncolinear_dos_qe.py: diff --git a/docs/_sources/examples/01-dos/plot_noncolinear_dos_vasp.rst.txt b/docs/_sources/examples/01-dos/plot_noncolinear_dos_vasp.rst.txt index e7c4f56d..28a89096 100644 --- a/docs/_sources/examples/01-dos/plot_noncolinear_dos_vasp.rst.txt +++ b/docs/_sources/examples/01-dos/plot_noncolinear_dos_vasp.rst.txt @@ -104,14 +104,14 @@ For details on the meaning of the indices of the atomic projection please refer -------------------------------------------------------- - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 4.990 seconds) + **Total running time of the script:** ( 0 minutes 5.284 seconds) .. _sphx_glr_download_examples_01-dos_plot_noncolinear_dos_vasp.py: diff --git a/docs/_sources/examples/01-dos/plot_spin_polarized_dos.rst.txt b/docs/_sources/examples/01-dos/plot_spin_polarized_dos.rst.txt index c302130c..a0d9379d 100644 --- a/docs/_sources/examples/01-dos/plot_spin_polarized_dos.rst.txt +++ b/docs/_sources/examples/01-dos/plot_spin_polarized_dos.rst.txt @@ -96,7 +96,7 @@ The default settings bandsplot will plot the spin-up and spin-down bands on the -------------------------------------------------------- - + (
, ) @@ -140,7 +140,7 @@ The keyword spins can also be used to select which spin bands to plot -------------------------------------------------------- - + (
, ) @@ -193,7 +193,7 @@ For details on the meaning of the indices of the atomic projection please refer -------------------------------------------------------- - + (
, ) @@ -248,7 +248,7 @@ For details on the meaning of the indices of the atomic projection please refer -------------------------------------------------------- - + (
, ) @@ -298,7 +298,7 @@ stack_species mode The plot only considers orbitals [4, 5, 6, 7, 8] - + (
, ) @@ -349,7 +349,7 @@ stack_orbtials mode The plot only considers atoms ['Fe'] - + (
, ) @@ -397,14 +397,14 @@ stack mode -------------------------------------------------------- - + (
, ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 3.554 seconds) + **Total running time of the script:** ( 0 minutes 3.244 seconds) .. _sphx_glr_download_examples_01-dos_plot_spin_polarized_dos.py: diff --git a/docs/_sources/examples/01-dos/sg_execution_times.rst.txt b/docs/_sources/examples/01-dos/sg_execution_times.rst.txt index 827703b0..6373e29a 100644 --- a/docs/_sources/examples/01-dos/sg_execution_times.rst.txt +++ b/docs/_sources/examples/01-dos/sg_execution_times.rst.txt @@ -6,16 +6,16 @@ Computation times ================= -**00:59.085** total execution time for **examples_01-dos** files: +**01:00.961** total execution time for **examples_01-dos** files: +-----------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_01-dos_plot_colinear_dos.py` (``plot_colinear_dos.py``) | 00:26.502 | 0.0 MB | +| :ref:`sphx_glr_examples_01-dos_plot_colinear_dos.py` (``plot_colinear_dos.py``) | 00:27.759 | 0.0 MB | +-----------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_01-dos_plot_noncolinear_dos_qe.py` (``plot_noncolinear_dos_qe.py``) | 00:22.363 | 0.0 MB | +| :ref:`sphx_glr_examples_01-dos_plot_noncolinear_dos_qe.py` (``plot_noncolinear_dos_qe.py``) | 00:22.943 | 0.0 MB | +-----------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_01-dos_plot_noncolinear_dos_vasp.py` (``plot_noncolinear_dos_vasp.py``) | 00:04.990 | 0.0 MB | +| :ref:`sphx_glr_examples_01-dos_plot_noncolinear_dos_vasp.py` (``plot_noncolinear_dos_vasp.py``) | 00:05.284 | 0.0 MB | +-----------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_01-dos_plot_spin_polarized_dos.py` (``plot_spin_polarized_dos.py``) | 00:03.554 | 0.0 MB | +| :ref:`sphx_glr_examples_01-dos_plot_spin_polarized_dos.py` (``plot_spin_polarized_dos.py``) | 00:03.244 | 0.0 MB | +-----------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_01-dos_plot_dosplot_configurations.py` (``plot_dosplot_configurations.py``) | 00:01.677 | 0.0 MB | +| :ref:`sphx_glr_examples_01-dos_plot_dosplot_configurations.py` (``plot_dosplot_configurations.py``) | 00:01.731 | 0.0 MB | +-----------------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/_sources/examples/02-bands_dos/plot_bandsdosplot.rst.txt b/docs/_sources/examples/02-bands_dos/plot_bandsdosplot.rst.txt index 8ff3c2c8..722111d3 100644 --- a/docs/_sources/examples/02-bands_dos/plot_bandsdosplot.rst.txt +++ b/docs/_sources/examples/02-bands_dos/plot_bandsdosplot.rst.txt @@ -108,7 +108,7 @@ These keyword arguments can be set in bands_settings and dos_settings as done be |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -147,13 +147,14 @@ These keyword arguments can be set in bands_settings and dos_settings as done be -------------------------------------------------------- + (
, , ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 0.422 seconds) + **Total running time of the script:** ( 0 minutes 0.401 seconds) .. _sphx_glr_download_examples_02-bands_dos_plot_bandsdosplot.py: diff --git a/docs/_sources/examples/02-bands_dos/plot_bandsdosplot_configurations.rst.txt b/docs/_sources/examples/02-bands_dos/plot_bandsdosplot_configurations.rst.txt index fb0fdd62..9d89f990 100644 --- a/docs/_sources/examples/02-bands_dos/plot_bandsdosplot_configurations.rst.txt +++ b/docs/_sources/examples/02-bands_dos/plot_bandsdosplot_configurations.rst.txt @@ -107,7 +107,7 @@ Before diving into plotting, we need to download the example files. Use the foll |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -146,6 +146,7 @@ Before diving into plotting, we need to download the example files. Use the foll -------------------------------------------------------- + (
, , ) @@ -210,7 +211,7 @@ Before diving into plotting, we need to download the example files. Use the foll |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -250,6 +251,7 @@ Before diving into plotting, we need to download the example files. Use the foll -------------------------------------------------------- + (
, , ) @@ -302,7 +304,7 @@ Before diving into plotting, we need to download the example files. Use the foll |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -342,13 +344,14 @@ Before diving into plotting, we need to download the example files. Use the foll -------------------------------------------------------- + (
, , ) .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 2.421 seconds) + **Total running time of the script:** ( 0 minutes 2.470 seconds) .. _sphx_glr_download_examples_02-bands_dos_plot_bandsdosplot_configurations.py: diff --git a/docs/_sources/examples/02-bands_dos/sg_execution_times.rst.txt b/docs/_sources/examples/02-bands_dos/sg_execution_times.rst.txt index c0e21ca3..18dfdeb6 100644 --- a/docs/_sources/examples/02-bands_dos/sg_execution_times.rst.txt +++ b/docs/_sources/examples/02-bands_dos/sg_execution_times.rst.txt @@ -6,10 +6,10 @@ Computation times ================= -**00:02.844** total execution time for **examples_02-bands_dos** files: +**00:02.871** total execution time for **examples_02-bands_dos** files: +---------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_02-bands_dos_plot_bandsdosplot_configurations.py` (``plot_bandsdosplot_configurations.py``) | 00:02.421 | 0.0 MB | +| :ref:`sphx_glr_examples_02-bands_dos_plot_bandsdosplot_configurations.py` (``plot_bandsdosplot_configurations.py``) | 00:02.470 | 0.0 MB | +---------------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_02-bands_dos_plot_bandsdosplot.py` (``plot_bandsdosplot.py``) | 00:00.422 | 0.0 MB | +| :ref:`sphx_glr_examples_02-bands_dos_plot_bandsdosplot.py` (``plot_bandsdosplot.py``) | 00:00.401 | 0.0 MB | +---------------------------------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/_sources/examples/03-fermi2d/plot_fermi2d.rst.txt b/docs/_sources/examples/03-fermi2d/plot_fermi2d.rst.txt index db4dd73a..13f0cf4b 100644 --- a/docs/_sources/examples/03-fermi2d/plot_fermi2d.rst.txt +++ b/docs/_sources/examples/03-fermi2d/plot_fermi2d.rst.txt @@ -95,7 +95,7 @@ Plain mode |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -185,7 +185,7 @@ plain_bands mode |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -280,7 +280,7 @@ Does not work. Contact developers |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -369,7 +369,7 @@ Also you can specify the colors of the bands as well with band_colors |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -420,7 +420,7 @@ Also you can specify the colors of the bands as well with band_colors .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 6.654 seconds) + **Total running time of the script:** ( 0 minutes 7.104 seconds) .. _sphx_glr_download_examples_03-fermi2d_plot_fermi2d.py: diff --git a/docs/_sources/examples/03-fermi2d/plot_fermi2d_configurations.rst.txt b/docs/_sources/examples/03-fermi2d/plot_fermi2d_configurations.rst.txt index 834c1379..ade1f808 100644 --- a/docs/_sources/examples/03-fermi2d/plot_fermi2d_configurations.rst.txt +++ b/docs/_sources/examples/03-fermi2d/plot_fermi2d_configurations.rst.txt @@ -96,7 +96,7 @@ Before diving into plotting, we need to download the example files. Use the foll |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -204,7 +204,7 @@ Before diving into plotting, we need to download the example files. Use the foll |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -298,7 +298,7 @@ Before diving into plotting, we need to download the example files. Use the foll |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -351,7 +351,7 @@ Before diving into plotting, we need to download the example files. Use the foll .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 18.814 seconds) + **Total running time of the script:** ( 0 minutes 20.284 seconds) .. _sphx_glr_download_examples_03-fermi2d_plot_fermi2d_configurations.py: diff --git a/docs/_sources/examples/03-fermi2d/plot_fermi2d_spin_texture.rst.txt b/docs/_sources/examples/03-fermi2d/plot_fermi2d_spin_texture.rst.txt index e4d0675a..a1f2a510 100644 --- a/docs/_sources/examples/03-fermi2d/plot_fermi2d_spin_texture.rst.txt +++ b/docs/_sources/examples/03-fermi2d/plot_fermi2d_spin_texture.rst.txt @@ -102,7 +102,7 @@ But you can change this by setting arrow_projection to one of the following |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -194,7 +194,7 @@ Spin Texture single color |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -288,7 +288,7 @@ Also you can specify the colors of the bands as well with band_colors |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -341,7 +341,7 @@ Also you can specify the colors of the bands as well with band_colors .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 18.630 seconds) + **Total running time of the script:** ( 0 minutes 19.870 seconds) .. _sphx_glr_download_examples_03-fermi2d_plot_fermi2d_spin_texture.py: diff --git a/docs/_sources/examples/03-fermi2d/plot_rashba_spin_spliting.rst.txt b/docs/_sources/examples/03-fermi2d/plot_rashba_spin_spliting.rst.txt index dc860d4c..5a42aa81 100644 --- a/docs/_sources/examples/03-fermi2d/plot_rashba_spin_spliting.rst.txt +++ b/docs/_sources/examples/03-fermi2d/plot_rashba_spin_spliting.rst.txt @@ -98,7 +98,7 @@ energy = 0.60 sx projection no arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -189,7 +189,7 @@ energy = 0.60 sy projection no arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -279,7 +279,7 @@ energy = 0.60 sz projection no arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -369,7 +369,7 @@ energy = -0.90 sx projection no arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -460,7 +460,7 @@ energy = -0.90 sy projection no arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -551,7 +551,7 @@ energy = -0.90 sz projection no arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -642,7 +642,7 @@ energy = 0.60 sx projection with arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -732,7 +732,7 @@ energy = -0.90 sx projection with arrows |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -785,7 +785,7 @@ energy = -0.90 sx projection with arrows .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 49.250 seconds) + **Total running time of the script:** ( 0 minutes 51.294 seconds) .. _sphx_glr_download_examples_03-fermi2d_plot_rashba_spin_spliting.py: diff --git a/docs/_sources/examples/03-fermi2d/sg_execution_times.rst.txt b/docs/_sources/examples/03-fermi2d/sg_execution_times.rst.txt index c70ae7cb..04d1c059 100644 --- a/docs/_sources/examples/03-fermi2d/sg_execution_times.rst.txt +++ b/docs/_sources/examples/03-fermi2d/sg_execution_times.rst.txt @@ -6,14 +6,14 @@ Computation times ================= -**01:33.348** total execution time for **examples_03-fermi2d** files: +**01:38.552** total execution time for **examples_03-fermi2d** files: +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_03-fermi2d_plot_rashba_spin_spliting.py` (``plot_rashba_spin_spliting.py``) | 00:49.250 | 0.0 MB | +| :ref:`sphx_glr_examples_03-fermi2d_plot_rashba_spin_spliting.py` (``plot_rashba_spin_spliting.py``) | 00:51.294 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_03-fermi2d_plot_fermi2d_configurations.py` (``plot_fermi2d_configurations.py``) | 00:18.814 | 0.0 MB | +| :ref:`sphx_glr_examples_03-fermi2d_plot_fermi2d_configurations.py` (``plot_fermi2d_configurations.py``) | 00:20.284 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_03-fermi2d_plot_fermi2d_spin_texture.py` (``plot_fermi2d_spin_texture.py``) | 00:18.630 | 0.0 MB | +| :ref:`sphx_glr_examples_03-fermi2d_plot_fermi2d_spin_texture.py` (``plot_fermi2d_spin_texture.py``) | 00:19.870 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_03-fermi2d_plot_fermi2d.py` (``plot_fermi2d.py``) | 00:06.654 | 0.0 MB | +| :ref:`sphx_glr_examples_03-fermi2d_plot_fermi2d.py` (``plot_fermi2d.py``) | 00:07.104 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/_sources/examples/04-fermi3d/plot_de_hass_van_alphen.rst.txt b/docs/_sources/examples/04-fermi3d/plot_de_hass_van_alphen.rst.txt index 67cb1ded..928059cc 100644 --- a/docs/_sources/examples/04-fermi3d/plot_de_hass_van_alphen.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_de_hass_van_alphen.rst.txt @@ -294,7 +294,7 @@ In the above figure we can see the cross section area is :math:`A = 4.3956 Ang^{ .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 12.685 seconds) + **Total running time of the script:** ( 0 minutes 14.712 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_de_hass_van_alphen.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_configurations.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_configurations.rst.txt index 8d421b4d..91a5e3ce 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_configurations.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_configurations.rst.txt @@ -223,7 +223,7 @@ Before diving into plotting, we need to download the example files. Use the foll .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 15.954 seconds) + **Total running time of the script:** ( 0 minutes 16.685 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_configurations.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_cross_section.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_cross_section.rst.txt index cead761b..5264e571 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_cross_section.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_cross_section.rst.txt @@ -240,7 +240,7 @@ Cross section. Save slice .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 2 minutes 9.172 seconds) + **Total running time of the script:** ( 2 minutes 7.134 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_cross_section.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_isoslider.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_isoslider.rst.txt index 98ec8c55..df8a9b13 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_isoslider.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_isoslider.rst.txt @@ -158,7 +158,7 @@ Plain mode .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 31.852 seconds) + **Total running time of the script:** ( 0 minutes 32.204 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_isoslider.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_isovalue_gif.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_isovalue_gif.rst.txt index 88564708..9efaa0a1 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_isovalue_gif.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_isovalue_gif.rst.txt @@ -159,7 +159,7 @@ Plain mode .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 32.332 seconds) + **Total running time of the script:** ( 0 minutes 33.309 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_isovalue_gif.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_plain.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_plain.rst.txt index 7dd0a42d..343d2d53 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_plain.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_plain.rst.txt @@ -196,7 +196,7 @@ Parametric mode .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 16.630 seconds) + **Total running time of the script:** ( 0 minutes 15.921 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_plain.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin-polarized.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin-polarized.rst.txt index bbac81ef..1ac285b8 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin-polarized.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin-polarized.rst.txt @@ -237,7 +237,7 @@ Parametric mode .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 25.566 seconds) + **Total running time of the script:** ( 0 minutes 29.106 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_spin-polarized.py: diff --git a/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin_texture.rst.txt b/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin_texture.rst.txt index 6ac9f081..3633faeb 100644 --- a/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin_texture.rst.txt +++ b/docs/_sources/examples/04-fermi3d/plot_fermi3d_spin_texture.rst.txt @@ -149,7 +149,7 @@ Spin Texture mode .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 1 minutes 4.778 seconds) + **Total running time of the script:** ( 1 minutes 13.428 seconds) .. _sphx_glr_download_examples_04-fermi3d_plot_fermi3d_spin_texture.py: diff --git a/docs/_sources/examples/04-fermi3d/sg_execution_times.rst.txt b/docs/_sources/examples/04-fermi3d/sg_execution_times.rst.txt index 737fb8ac..95c63c31 100644 --- a/docs/_sources/examples/04-fermi3d/sg_execution_times.rst.txt +++ b/docs/_sources/examples/04-fermi3d/sg_execution_times.rst.txt @@ -6,22 +6,22 @@ Computation times ================= -**05:28.969** total execution time for **examples_04-fermi3d** files: +**05:42.500** total execution time for **examples_04-fermi3d** files: +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_cross_section.py` (``plot_fermi3d_cross_section.py``) | 02:09.172 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_cross_section.py` (``plot_fermi3d_cross_section.py``) | 02:07.134 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_spin_texture.py` (``plot_fermi3d_spin_texture.py``) | 01:04.778 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_spin_texture.py` (``plot_fermi3d_spin_texture.py``) | 01:13.428 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_isovalue_gif.py` (``plot_fermi3d_isovalue_gif.py``) | 00:32.332 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_isovalue_gif.py` (``plot_fermi3d_isovalue_gif.py``) | 00:33.309 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_isoslider.py` (``plot_fermi3d_isoslider.py``) | 00:31.852 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_isoslider.py` (``plot_fermi3d_isoslider.py``) | 00:32.204 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_spin-polarized.py` (``plot_fermi3d_spin-polarized.py``) | 00:25.566 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_spin-polarized.py` (``plot_fermi3d_spin-polarized.py``) | 00:29.106 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_plain.py` (``plot_fermi3d_plain.py``) | 00:16.630 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_configurations.py` (``plot_fermi3d_configurations.py``) | 00:16.685 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_configurations.py` (``plot_fermi3d_configurations.py``) | 00:15.954 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_fermi3d_plain.py` (``plot_fermi3d_plain.py``) | 00:15.921 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_04-fermi3d_plot_de_hass_van_alphen.py` (``plot_de_hass_van_alphen.py``) | 00:12.685 | 0.0 MB | +| :ref:`sphx_glr_examples_04-fermi3d_plot_de_hass_van_alphen.py` (``plot_de_hass_van_alphen.py``) | 00:14.712 | 0.0 MB | +---------------------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/_sources/examples/05-other/plot_2dkmesh_generation.rst.txt b/docs/_sources/examples/05-other/plot_2dkmesh_generation.rst.txt index 274ed91b..7ffeaae1 100644 --- a/docs/_sources/examples/05-other/plot_2dkmesh_generation.rst.txt +++ b/docs/_sources/examples/05-other/plot_2dkmesh_generation.rst.txt @@ -108,7 +108,7 @@ importing pyprocar and specifying local data_dir |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -135,7 +135,7 @@ importing pyprocar and specifying local data_dir .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 0.527 seconds) + **Total running time of the script:** ( 0 minutes 0.609 seconds) .. _sphx_glr_download_examples_05-other_plot_2dkmesh_generation.py: diff --git a/docs/_sources/examples/05-other/plot_bandgap.rst.txt b/docs/_sources/examples/05-other/plot_bandgap.rst.txt index a1b4eab1..7d3571a9 100644 --- a/docs/_sources/examples/05-other/plot_bandgap.rst.txt +++ b/docs/_sources/examples/05-other/plot_bandgap.rst.txt @@ -89,7 +89,7 @@ importing pyprocar and specifying local data_dir .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 0.134 seconds) + **Total running time of the script:** ( 0 minutes 0.138 seconds) .. _sphx_glr_download_examples_05-other_plot_bandgap.py: diff --git a/docs/_sources/examples/05-other/plot_ebs.rst.txt b/docs/_sources/examples/05-other/plot_ebs.rst.txt index eb6bc64c..41804f7b 100644 --- a/docs/_sources/examples/05-other/plot_ebs.rst.txt +++ b/docs/_sources/examples/05-other/plot_ebs.rst.txt @@ -341,7 +341,7 @@ Effective mass .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 4.323 seconds) + **Total running time of the script:** ( 0 minutes 4.915 seconds) .. _sphx_glr_download_examples_05-other_plot_ebs.py: diff --git a/docs/_sources/examples/05-other/plot_kpath_generation.rst.txt b/docs/_sources/examples/05-other/plot_kpath_generation.rst.txt index 6bfbad93..3b5693b5 100644 --- a/docs/_sources/examples/05-other/plot_kpath_generation.rst.txt +++ b/docs/_sources/examples/05-other/plot_kpath_generation.rst.txt @@ -151,7 +151,7 @@ importing pyprocar and specifying local data_dir |___/ A Python library for electronic structure pre/post-processing. - Version 6.1.4 created on Jun 10th, 2021 + Version 6.1.5 created on Jun 10th, 2021 Please cite: Uthpala Herath, Pedram Tavadze, Xu He, Eric Bousquet, Sobhit Singh, Francisco Muñoz and Aldo Romero., @@ -178,7 +178,7 @@ importing pyprocar and specifying local data_dir .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 0.568 seconds) + **Total running time of the script:** ( 0 minutes 0.709 seconds) .. _sphx_glr_download_examples_05-other_plot_kpath_generation.py: diff --git a/docs/_sources/examples/05-other/sg_execution_times.rst.txt b/docs/_sources/examples/05-other/sg_execution_times.rst.txt index ae996262..9f07fd43 100644 --- a/docs/_sources/examples/05-other/sg_execution_times.rst.txt +++ b/docs/_sources/examples/05-other/sg_execution_times.rst.txt @@ -6,14 +6,14 @@ Computation times ================= -**00:05.552** total execution time for **examples_05-other** files: +**00:06.371** total execution time for **examples_05-other** files: +-----------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_05-other_plot_ebs.py` (``plot_ebs.py``) | 00:04.323 | 0.0 MB | +| :ref:`sphx_glr_examples_05-other_plot_ebs.py` (``plot_ebs.py``) | 00:04.915 | 0.0 MB | +-----------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_05-other_plot_kpath_generation.py` (``plot_kpath_generation.py``) | 00:00.568 | 0.0 MB | +| :ref:`sphx_glr_examples_05-other_plot_kpath_generation.py` (``plot_kpath_generation.py``) | 00:00.709 | 0.0 MB | +-----------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_05-other_plot_2dkmesh_generation.py` (``plot_2dkmesh_generation.py``) | 00:00.527 | 0.0 MB | +| :ref:`sphx_glr_examples_05-other_plot_2dkmesh_generation.py` (``plot_2dkmesh_generation.py``) | 00:00.609 | 0.0 MB | +-----------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_05-other_plot_bandgap.py` (``plot_bandgap.py``) | 00:00.134 | 0.0 MB | +| :ref:`sphx_glr_examples_05-other_plot_bandgap.py` (``plot_bandgap.py``) | 00:00.138 | 0.0 MB | +-----------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/_sources/examples/06-PyPoscar/plot_clusters_pyposcar.rst.txt b/docs/_sources/examples/06-PyPoscar/plot_clusters_pyposcar.rst.txt index 4c1c6b45..eb4dafb9 100644 --- a/docs/_sources/examples/06-PyPoscar/plot_clusters_pyposcar.rst.txt +++ b/docs/_sources/examples/06-PyPoscar/plot_clusters_pyposcar.rst.txt @@ -176,7 +176,7 @@ Visualizing the Clusters .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 6.370 seconds) + **Total running time of the script:** ( 0 minutes 6.831 seconds) .. _sphx_glr_download_examples_06-PyPoscar_plot_clusters_pyposcar.py: diff --git a/docs/_sources/examples/06-PyPoscar/plot_finding_defects_pyposcar.rst.txt b/docs/_sources/examples/06-PyPoscar/plot_finding_defects_pyposcar.rst.txt index 855243ea..70fbac6e 100644 --- a/docs/_sources/examples/06-PyPoscar/plot_finding_defects_pyposcar.rst.txt +++ b/docs/_sources/examples/06-PyPoscar/plot_finding_defects_pyposcar.rst.txt @@ -177,7 +177,7 @@ Finding defects .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 7.741 seconds) + **Total running time of the script:** ( 0 minutes 8.355 seconds) .. _sphx_glr_download_examples_06-PyPoscar_plot_finding_defects_pyposcar.py: diff --git a/docs/_sources/examples/06-PyPoscar/plot_rdf_cutoff_pyposcar.rst.txt b/docs/_sources/examples/06-PyPoscar/plot_rdf_cutoff_pyposcar.rst.txt index a2ff5ee9..1c87ee26 100644 --- a/docs/_sources/examples/06-PyPoscar/plot_rdf_cutoff_pyposcar.rst.txt +++ b/docs/_sources/examples/06-PyPoscar/plot_rdf_cutoff_pyposcar.rst.txt @@ -237,7 +237,7 @@ Visualizing the Results .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 0.643 seconds) + **Total running time of the script:** ( 0 minutes 0.766 seconds) .. _sphx_glr_download_examples_06-PyPoscar_plot_rdf_cutoff_pyposcar.py: diff --git a/docs/_sources/examples/06-PyPoscar/plot_subsitution_pyposcar.rst.txt b/docs/_sources/examples/06-PyPoscar/plot_subsitution_pyposcar.rst.txt index 24943944..d91b93e4 100644 --- a/docs/_sources/examples/06-PyPoscar/plot_subsitution_pyposcar.rst.txt +++ b/docs/_sources/examples/06-PyPoscar/plot_subsitution_pyposcar.rst.txt @@ -262,7 +262,7 @@ Creating GIFs for Visualization .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 6.769 seconds) + **Total running time of the script:** ( 0 minutes 7.343 seconds) .. _sphx_glr_download_examples_06-PyPoscar_plot_subsitution_pyposcar.py: diff --git a/docs/_sources/examples/06-PyPoscar/plot_utils_pyposcar.rst.txt b/docs/_sources/examples/06-PyPoscar/plot_utils_pyposcar.rst.txt index ade5e0c8..50b34edf 100644 --- a/docs/_sources/examples/06-PyPoscar/plot_utils_pyposcar.rst.txt +++ b/docs/_sources/examples/06-PyPoscar/plot_utils_pyposcar.rst.txt @@ -343,7 +343,7 @@ Introducing Defects .. rst-class:: sphx-glr-timing - **Total running time of the script:** ( 0 minutes 19.552 seconds) + **Total running time of the script:** ( 0 minutes 21.975 seconds) .. _sphx_glr_download_examples_06-PyPoscar_plot_utils_pyposcar.py: diff --git a/docs/_sources/examples/06-PyPoscar/sg_execution_times.rst.txt b/docs/_sources/examples/06-PyPoscar/sg_execution_times.rst.txt index bb6a92f4..85f925ce 100644 --- a/docs/_sources/examples/06-PyPoscar/sg_execution_times.rst.txt +++ b/docs/_sources/examples/06-PyPoscar/sg_execution_times.rst.txt @@ -6,16 +6,16 @@ Computation times ================= -**00:41.074** total execution time for **examples_06-PyPoscar** files: +**00:45.270** total execution time for **examples_06-PyPoscar** files: +--------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_06-PyPoscar_plot_utils_pyposcar.py` (``plot_utils_pyposcar.py``) | 00:19.552 | 0.0 MB | +| :ref:`sphx_glr_examples_06-PyPoscar_plot_utils_pyposcar.py` (``plot_utils_pyposcar.py``) | 00:21.975 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_06-PyPoscar_plot_finding_defects_pyposcar.py` (``plot_finding_defects_pyposcar.py``) | 00:07.741 | 0.0 MB | +| :ref:`sphx_glr_examples_06-PyPoscar_plot_finding_defects_pyposcar.py` (``plot_finding_defects_pyposcar.py``) | 00:08.355 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_06-PyPoscar_plot_subsitution_pyposcar.py` (``plot_subsitution_pyposcar.py``) | 00:06.769 | 0.0 MB | +| :ref:`sphx_glr_examples_06-PyPoscar_plot_subsitution_pyposcar.py` (``plot_subsitution_pyposcar.py``) | 00:07.343 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_06-PyPoscar_plot_clusters_pyposcar.py` (``plot_clusters_pyposcar.py``) | 00:06.370 | 0.0 MB | +| :ref:`sphx_glr_examples_06-PyPoscar_plot_clusters_pyposcar.py` (``plot_clusters_pyposcar.py``) | 00:06.831 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------+-----------+--------+ -| :ref:`sphx_glr_examples_06-PyPoscar_plot_rdf_cutoff_pyposcar.py` (``plot_rdf_cutoff_pyposcar.py``) | 00:00.643 | 0.0 MB | +| :ref:`sphx_glr_examples_06-PyPoscar_plot_rdf_cutoff_pyposcar.py` (``plot_rdf_cutoff_pyposcar.py``) | 00:00.766 | 0.0 MB | +--------------------------------------------------------------------------------------------------------------+-----------+--------+ diff --git a/docs/api/scripts/_autosummary/pyprocar.scripts.bandsdosplot.html b/docs/api/scripts/_autosummary/pyprocar.scripts.bandsdosplot.html index 410ed488..6da161d3 100644 --- a/docs/api/scripts/_autosummary/pyprocar.scripts.bandsdosplot.html +++ b/docs/api/scripts/_autosummary/pyprocar.scripts.bandsdosplot.html @@ -933,7 +933,7 @@

bandsdosplot#

-pyprocar.scripts.bandsdosplot(bands_settings: dict = {'atoms': {}, 'ax': None, 'code': 'plain', 'dirname': None, 'elimit': True, 'fermi': 'cubic', 'interpolation_factor': None, 'interpolation_type': None, 'items': 1, 'knames': None, 'kticks': None, 'mode': None, 'orbitals': None, 'projection_mask': None, 'show': False, 'spins': None}, dos_settings: dict = {'atoms': None, 'ax': None, 'code': 'vasp', 'dirname': None, 'dos_limit': None, 'elimit': None, 'fermi': None, 'interpolation_factor': 1, 'items': {}, 'mode': 'plain', 'orbitals': None, 'orientation': 'horizontal', 'print_plot_opts': False, 'projection_mask': None, 'savefig': None, 'show': True, 'spins': None, 'verbose': True}, dos_limit: List[int] | None = None, elimit: List[int] | None = None, k_limit=None, grid: bool = False, code: str = 'vasp', lobster: bool = False, savefig: str | None = None, title: str | None = None, title_fontsize: float = 16, discontinuities=None, draw_fermi: bool = True, plot_color_bar: bool = True, repair: bool = True, show: bool = True, **kwargs)[source]#
+pyprocar.scripts.bandsdosplot(bands_settings: dict = {'atoms': {}, 'ax': None, 'code': 'plain', 'dirname': None, 'elimit': True, 'fermi': 'cubic', 'interpolation_factor': None, 'interpolation_type': None, 'items': 1, 'knames': None, 'kticks': None, 'mode': None, 'orbitals': None, 'projection_mask': None, 'show': False, 'spins': None}, dos_settings: dict = {'atoms': None, 'ax': None, 'code': 'vasp', 'dirname': None, 'dos_limit': None, 'elimit': None, 'fermi': None, 'items': {}, 'mode': 'plain', 'orbitals': None, 'orientation': 'horizontal', 'print_plot_opts': False, 'projection_mask': None, 'savefig': None, 'show': True, 'spins': None}, dos_limit: List[int] | None = None, elimit: List[int] | None = None, k_limit=None, grid: bool = False, code: str = 'vasp', lobster: bool = False, savefig: str | None = None, title: str | None = None, title_fontsize: float = 16, discontinuities=None, draw_fermi: bool = True, plot_color_bar: bool = True, repair: bool = True, show: bool = True, **kwargs)[source]#

A function to plot the band structure and the density of states in the same plot

Parameters:
diff --git a/docs/api/scripts/_autosummary/pyprocar.scripts.dosplot.html b/docs/api/scripts/_autosummary/pyprocar.scripts.dosplot.html index ab3392ba..a0856141 100644 --- a/docs/api/scripts/_autosummary/pyprocar.scripts.dosplot.html +++ b/docs/api/scripts/_autosummary/pyprocar.scripts.dosplot.html @@ -933,7 +933,7 @@

dosplot#

-pyprocar.scripts.dosplot(code: str = 'vasp', dirname: str | None = None, mode: str = 'plain', interpolation_factor: int = 1, orientation: str = 'horizontal', spins: List[int] | None = None, atoms: List[int] | None = None, orbitals: List[int] | None = None, items: dict = {}, fermi: float | None = None, elimit: List[float] | None = None, dos_limit: List[float] | None = None, savefig: str | None = None, projection_mask=None, ax: Axes | None = None, verbose: bool = True, show: bool = True, print_plot_opts: bool = False, **kwargs)[source]#
+pyprocar.scripts.dosplot(code: str = 'vasp', dirname: str | None = None, mode: str = 'plain', orientation: str = 'horizontal', spins: List[int] | None = None, atoms: List[int] | None = None, orbitals: List[int] | None = None, items: dict = {}, fermi: float | None = None, elimit: List[float] | None = None, dos_limit: List[float] | None = None, savefig: str | None = None, projection_mask=None, ax: Axes | None = None, show: bool = True, print_plot_opts: bool = False, **kwargs)[source]#

This function plots the density of states in different formats

Parameters:
@@ -956,23 +956,22 @@

dosplot'stack_orbitals', 'stack_species'.

e.g. mode='stack'

-

  • interpolation_factor (int, optional (default None)) –

    Number of points in energy axis is multiplied by this factor -and interpolated using cubic -spline.

    -

    e.g. interpolation_factor=3

    -

    • -

  • orientation (str, optional (default horizontal')) –

    The orientation of the DOS plot. options are + +

    • +
    +
    +
    orientationstr, optional (default horizontal')

    The orientation of the DOS plot. options are 'horizontal', 'vertical'

    e.g. orientation='vertical'

    -

    -

  • spins (list int, optional) –

    spins defines plotting of different spins channels present +

    • +
    spinslist int, optional

    spins defines plotting of different spins channels present in the calculation, If the calculation is spin non-polorized the spins will be set by default to spins=[0]. if the calculation is spin polorized this parameter can be set to 0 or 1 or both.

    e.g. spins=[0, 1]

    -

    -

  • atoms (list int, optional) –

    atoms define the projection of the atoms in the Density of +

    • +
    atomslist int, optional

    atoms define the projection of the atoms in the Density of States. In other words it selects only the contribution of the atoms provided. Atoms has to be a python list(or numpy array) containing the atom indices. Atom indices has to be order of @@ -1000,8 +999,8 @@

    dosplotorbitals define the projection of orbitals in the density +

    +
    orbitalslist int, optional

    orbitals define the projection of orbitals in the density of States. In other words it selects only the contribution of the orbitals provided. Orbitals has to be a python list(or numpy array) containing the Orbital indices. Orbitals indices @@ -1021,35 +1020,35 @@

    dosplotorbitals=[4,5,6,7,8] will select the d orbitals.

    If nothing is specified pyprocar will select all the present orbitals.

    -

    -

  • elimit (list float, optional) –

    Energy window limit asked to plot. elimit has to be a two +

    • +
    elimitlist float, optional

    Energy window limit asked to plot. elimit has to be a two element python list(or numpy array).

    e.g. elimit=[-2, 2] The default is set to the minimum and maximum of the energy window.

    -

    -

  • dos_limit (list float, optional) –

    dos_limit defines the density of states axis limits on the +

    • +
    dos_limitlist float, optional

    dos_limit defines the density of states axis limits on the graph. It is automatically set to select 10% higher than the maximum of density of states in the specified energy window.

    e.g. dos_limit=[0, 30]

    -

    -

  • savefig (str , optional (default None)) –

    savefig defines the file that the plot is going to be +

    • +
    savefigstr , optional (default None)

    savefig defines the file that the plot is going to be saved in. savefig accepts all the formats accepted by matplotlib such as png, pdf, jpg, … If not provided the plot will be shown in the interactive matplotlib mode.

    e.g. savefig='DOS.png', savefig='DOS.pdf'

    -

    -

  • plot_total (bool, optional (default True)) –

    If the total density of states is plotted as well as other +

    • +
    plot_totalbool, optional (default True)

    If the total density of states is plotted as well as other options. The entry should be python boolian.

    e.g. plot_total=True

    -

    -

  • code (str, optional (default 'vasp')) –

    Defines the Density Functional Theory code used for the +

    • +
    codestr, optional (default 'vasp')

    Defines the Density Functional Theory code used for the calculation. The default of this argument is vasp, so if the cal is done in vasp one does not need to define this argumnet.

    e.g. code=vasp, code=elk, code=abinit

    -

    -

  • items (dict, optional) –

    items is only relavent for mode='stack'. stack will +

    • +
    itemsdict, optional

    items is only relavent for mode='stack'. stack will plot the items defined with stacked filled areas under curve. For clarification visit the examples in the tutorial. items need to be provided as a python @@ -1064,8 +1063,8 @@

    dosplotmode='stack_species'

    -

    -

  • ax (matplotlib ax object, optional) –

    ax is a matplotlib axes. In case one wants to put plot +

    • +
    axmatplotlib ax object, optional

    ax is a matplotlib axes. In case one wants to put plot generated from this plot in a different figure and treat the output as a subplot in a larger plot.

    e.g.

    @@ -1078,15 +1077,16 @@

    dosplot>>> plt.show() -

    -

  • plt_show (bool, optional (default True)) –

    whether to show the generated plot or skip to the saving.

    +

    • +
    plt_showbool, optional (default True)

    whether to show the generated plot or skip to the saving.

    e.g. plt_show=True

    -

    -

  • print_plot_opts (bool, optional) – Boolean to print the plotting options

    • -
    -
    Returns:
    -

      +
      print_plot_opts: bool, optional

      Boolean to print the plotting options

      +
      +
    +
    +
    Returns:
    +

    • fig (matplotlib figure) – The generated figure

    • ax (matplotlib ax object) – The generated ax for this density of states. If one chooses plt_show=False, one can modify the plot diff --git a/docs/examples/00-band_structure/plot_atomic_levels.html b/docs/examples/00-band_structure/plot_atomic_levels.html index 766dd93e..7d209f93 100644 --- a/docs/examples/00-band_structure/plot_atomic_levels.html +++ b/docs/examples/00-band_structure/plot_atomic_levels.html @@ -575,10 +575,10 @@

      Plotting in Atomic Mode -

      Total running time of the script: ( 0 minutes 1.706 seconds)

      +

      Total running time of the script: ( 0 minutes 1.900 seconds)

       -

      Total running time of the script: ( 0 minutes 24.290 seconds)

      +

      Total running time of the script: ( 0 minutes 24.654 seconds)