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Lattice dynamics workflow using Pheasy #1063
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0775785
Add pheasy branch for phonon calculation using LASSO
leslie-zheng 7891554
pheasy_phonons
leslie-zheng d643fc1
add_pheasy_to_vasp_folder
leslie-zheng 93219ce
Add_pheasy_to_vasp_file
leslie-zheng f4b59c6
Merge branch 'main' into atomate2_jz_pheasy
JaGeo e514969
Merge branch 'main' into atomate2_jz_pheasy
JaGeo 11d546b
Modified some parts based on Janine's comments.
leslie-zheng 13acf5a
Merge branch 'atomate2_jz_pheasy' of https://github.com/leslie-zheng/…
leslie-zheng 57ab59f
directly import the class methods from phonons
leslie-zheng 647fe49
clean up the code
leslie-zheng 94a1acc
remove some files.
leslie-zheng b92e34e
minor change
leslie-zheng 05650d0
allow the users to define the number of displacements for random-disp…
leslie-zheng 0bf1bf8
format_adjustment
leslie-zheng e9cd8a6
format_adjustment
leslie-zheng 2bacc86
small update
leslie-zheng 4535497
clean up the code and add more comments
leslie-zheng eab1fe6
minor update
leslie-zheng 36aa5b7
allow the users to control the symmetry precision
leslie-zheng c69df93
Lower the symmetry precision to allow pheasy to find a correct space …
leslie-zheng 92ea25a
Minor update
leslie-zheng 5d6f122
minor adjustment
leslie-zheng e17a316
minor update for flow/pheasy.py
leslie-zheng f46c2fd
resuse some jobs from phonons
leslie-zheng 34a197e
clean up the job(generate_phonon_displacements)
leslie-zheng be89bce
finished cleaning up the pheasy jobs module
leslie-zheng 1316b1d
finished cleaning up the shemas/pheasy
leslie-zheng 833205a
small adjustment to pass the lint
leslie-zheng f741a8c
raise a error if ALM is not installed.
leslie-zheng 30de21a
minor update
leslie-zheng 69956d7
Merge branch 'main' into atomate2_jz_pheasy
leslie-zheng 1726fc9
first try
leslie-zheng 0a7018b
finished testing
leslie-zheng f834a6e
Extract_higher_order_FCs
leslie-zheng 0e54a10
anharmonic FCs cals. still in experiment.
leslie-zheng 4a0256f
minor updata for the anharmonic FCs calculations
leslie-zheng 516a066
minor update
leslie-zheng 79590d8
minor update
leslie-zheng d6713d3
minor update
leslie-zheng 14796ea
minor update
leslie-zheng 63db3d1
adjustment and add comments
leslie-zheng a64bbfc
added the missing argument mp-id
hrushikesh-s 47b4974
added support of force field
hrushikesh-s ff427dc
multiply a factor of 1.89 to convert the unit of A to Borh for ALM
leslie-zheng 63e0a1c
use filed to define fcs_cutoff_radius instead of a simple list.
leslie-zheng 09872f8
update definition of fcs_cutoff_radius
leslie-zheng e2b25f9
convert Bohr radius to Å
hrushikesh-s a1709cd
giving a reasonable displaced distance for the anharmonic case.
leslie-zheng e788a9d
Merge branch 'atomate2_jz_pheasy_anharmonic' of https://github.com/le…
leslie-zheng 2909e65
minor update
leslie-zheng 509615c
update
leslie-zheng 63463be
Unit tests for pheasy wf
hrushikesh-s d43c3ee
Test # 1
hrushikesh-s 4e8d491
avoid circular import
leslie-zheng 41792d4
Merge branch 'atomate2_jz_pheasy_anharmonic' of https://github.com/le…
leslie-zheng de6befb
update some stupid over-writing
leslie-zheng 5e923bd
update the matrix I should use
leslie-zheng c7c6a5d
using phono3py for lattice thermal conductivity calculation
leslie-zheng b978f61
update for phono3py thermal conductivity
leslie-zheng 5875952
update phonon energy renomralization
leslie-zheng ffcbbdd
phonon renormalization
leslie-zheng 7a6a0ad
Auto stash before rebase of "atomate2_jz_pheasy_anharmonic" onto "ori…
hrushikesh-s 572ede4
test files for pheasy
hrushikesh-s 30cab3f
added 1 extra disp
hrushikesh-s 91481a0
ruff fixes to schemas/pheasy.py
hrushikesh-s 905c8ac
ruff fixes to flows/pheasy.py
hrushikesh-s dc89ca6
ruff fixes to jobs/pheasy.py
hrushikesh-s 4ec42ad
pre-commit vasp/flows/pheasy
hrushikesh-s 4370a64
updated pyproject.toml
hrushikesh-s 9ebcaec
Merge branch 'remote-main' into atomate2_jz_pheasy_anharmonic
hrushikesh-s 6453445
updated the way to install pheasy for testing purposes
hrushikesh-s 1708153
removed pheasy from [strict]
hrushikesh-s 3f3a01a
added hiphive dependency
hrushikesh-s e56a6fb
added max_length argument
hrushikesh-s 32d5523
removed forcefields/test_pheasy.py
hrushikesh-s 294a787
add conda install steps for alamode
hrushikesh-s 6ba11d5
updated conda command for alamode
hrushikesh-s efd1480
adding f90nml to strict
hrushikesh-s cae1727
adding further installation steps for alamode
hrushikesh-s dd5ec21
alamode installation -- bug fix 1
hrushikesh-s 5a410d4
alamode installation -- bug fix 2
hrushikesh-s a8f805a
alamode installation -- bug fix 3
hrushikesh-s f1c5ee5
alamode installation -- bug fix 4
hrushikesh-s fc5901d
alamode installation -- bug fix 5
hrushikesh-s 9880778
alamode installation -- bug fix 6
hrushikesh-s 6a6c2aa
added tol to test_phonons.py
hrushikesh-s 35ac961
bug fix for linear strain passing in qha (#1061)
JaGeo 6fd44f1
Fix `generate_phonon_displacements` magmom removal side effect (#1064)
janosh 3d22e6a
Bump emmet-core from 0.84.3rc3 to 0.84.3rc4 (#1065)
dependabot[bot] bc11904
Bump jobflow from 0.1.18 to 0.1.19 (#1067)
dependabot[bot] 2189373
add openmm description to docs (#1069)
JaGeo 6eca446
fix minor code formatting issues + typos (#1070)
janosh 8a0541a
Docs update, forcefield elastic convenience maker, forcefield enum hy…
esoteric-ephemera 7b16765
Fix bump phonopy (#1006)
naik-aakash 7a98a88
Bump mp-api from 0.42.2 to 0.43.0 (#1075)
dependabot[bot] 66dfd5b
Bump pytest from 8.3.3 to 8.3.4 (#1077)
dependabot[bot] 305bc3b
Bump ipython from 8.29.0 to 8.30.0 (#1076)
dependabot[bot] 244da21
Bump sevenn from 0.10.1 to 0.10.2 (#1080)
dependabot[bot] de84bc0
Bump emmet-core from 0.84.3rc4 to 0.84.3rc6 (#1081)
dependabot[bot] dc9335e
update calorine version (#1083)
naik-aakash 31474ef
soften the assert output["relax"]["EOS"]["birch_murnaghan"]["b0"]
hrushikesh-s a525799
further softening
hrushikesh-s b2493f9
providing absolute path for FC file
hrushikesh-s 4618005
changed the location of reading FC file
hrushikesh-s b6964f3
changed the run_locally's attribute of create_folders to false
hrushikesh-s 35a2c40
changed it back to True
hrushikesh-s 0836d1e
adding some print statements for debugging
hrushikesh-s af27d7b
adding more logger statements for debugging
hrushikesh-s File filter
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@hrushikesh-s @naik-aakash and I are working on fixing these tests. I think I messed something up with the test files. I might have time later tonight. So, maybe skip those tests first.
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Aah. Sorry! Different test 😅. But I meant the update to the latest phonopy. Sorry!
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oh okay okay. I was wondering why suddenly the test_phonons.py file was failing 😅