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Edison rda #10

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Commits on Nov 17, 2020

  1. distance matrix V1: Andy

    @AndyDanian
    AndyDanian committed Nov 17, 2020
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Commits on Nov 24, 2020

  1. add atoms label: first col and row: Dist-Mat

    @AndyDanian
    AndyDanian committed Nov 24, 2020
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  2. aprovecho simetria Matriz R, adiciono indice label

    @AndyDanian
    AndyDanian committed Nov 24, 2020
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  3. sin indice

    @AndyDanian
    AndyDanian committed Nov 24, 2020
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Commits on Dec 1, 2020

  1. New distance matrix script and RDA based on filter DataFrames

    @e-florez
    e-florez committed Dec 1, 2020
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Commits on Dec 2, 2020

  1. getting column and row index individually, trying :(

    @e-florez
    e-florez committed Dec 2, 2020
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Commits on Dec 14, 2020

  1. from Df to np array, to check is filtering is more efficient

    @e-florez
    e-florez committed Dec 14, 2020
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Commits on Jan 20, 2021

  1. Numpy array to look up distances and get index

    @e-florez
    e-florez committed Jan 20, 2021
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Commits on Jan 29, 2021

  1. function to choose atoms (pairing) in a region defined by rmin, rmax

    @e-florez
    e-florez committed Jan 29, 2021
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Commits on Feb 8, 2021

  1. gruopping atoms index

    @e-florez
    e-florez committed Feb 8, 2021
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Commits on Feb 10, 2021

  1. function to get index for atoms to compute distance, angle or dihedral

    @e-florez
    e-florez committed Feb 10, 2021
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  2. dictionary with atoms index according to input list

    @e-florez
    e-florez committed Feb 10, 2021
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  3. starting a function to get histograms for bond distance, angle and di… 

    …hedral
    @e-florez
    e-florez committed Feb 10, 2021
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  4. starting function to make RDA

    @e-florez
    e-florez committed Feb 10, 2021
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Commits on Feb 11, 2021

  1. function to get histograms for distance, angle, and dihedral is DONE … 

    …(we need to include comments and explain in the best way possible)
    @e-florez
    e-florez committed Feb 11, 2021
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Commits on Feb 21, 2021

  1. starting Stern-Limbach atom transfer analysis

    @e-florez
    e-florez committed Feb 21, 2021
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Commits on Feb 23, 2021

  1. fixing RDA indixes duplicates

    @e-florez
    e-florez committed Feb 23, 2021
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Commits on Feb 24, 2021

  1. Stern-Limbach atom transfer analysis is working

    @e-florez
    e-florez committed Feb 24, 2021
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  2. Stern-Limbach analysis is DONE. We need to thing about how to choose … 

    …each analysis
    @e-florez
    e-florez committed Feb 24, 2021
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  3. function to plot a Stern-Limbach analysis

    @e-florez
    e-florez committed Feb 24, 2021
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Commits on Feb 25, 2021

  1. Done. We should think about UX and how to desing a good integration.

    @e-florez
    e-florez committed Feb 25, 2021
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Commits on Mar 2, 2021

  1. Merge pull request #8 from e-florez/Matriz_R_Andy 

    distance matrix V1: Andy
    @cesar-ibarguen
    cesar-ibarguen authored Mar 2, 2021
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Commits on Mar 5, 2021

  1. Improving the function to choose index for atoms (file: atoms_index_l… 

    …ist.py)
    @e-florez
    e-florez committed Mar 5, 2021
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Commits on Mar 14, 2021

  1. adding ice Ih unit cell coordinates .CIF

    @e-florez
    e-florez committed Mar 14, 2021
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Commits on Mar 16, 2021

  1. Improving distance matrix nested loop

    @e-florez
    e-florez committed Mar 16, 2021
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Commits on Mar 23, 2022

  1. Merge branch 'edison_rda' of github.com:e-florez/radial_distribution … 

    …into edison_rda
    @e-florez
    e-florez committed Mar 23, 2022
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  2. ploting RDA

    @e-florez
    e-florez committed Mar 23, 2022
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Commits on Sep 15, 2022

  1. improving notebooks for Hg(H2O) paper

    @e-florez
    e-florez committed Sep 15, 2022
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