Skip to content
Permalink
Branch: master
Commits on Jul 8, 2019
  1. Add acknowledgements to README

    tovrstra committed Jul 8, 2019
Commits on Jun 30, 2019
  1. Fix data_orbitalbased_fortran_ch4_uhf_ccpvdz.npz

    FarnazH committed Jun 30, 2019
    1. Rename to data_fortran_ch4_uhf_ccpvdz.npz keys
    2. Update data/README
    3. Change key of arrays stored in npz
    4. Update tests to use the updated npz file
  2. Remove load_data_fortran_ch4_uhf_ccpvdz function

    FarnazH committed Jun 30, 2019
    The data stored in this file was already saved in
    data_orbitalbased_fortran_ch4_uhf_ccpvdz.npz for testing.
  3. Remove load_data_gaussian_cubegen_ch4_uhf_ccpvdz

    FarnazH committed Jun 30, 2019
    The data stored in this file was saved in an npz file for testing.
  4. Cleanup test_molecule.py

    FarnazH committed Jun 30, 2019
Commits on Jun 29, 2019
Commits on Jun 26, 2019
  1. Remove unused import in local IP example

    FarnazH committed Jun 26, 2019
  2. Fix minor issues in test_molecule.py

    FarnazH committed Jun 24, 2019
  3. Use index keyword argument in Molecule._get_density_matrix

    kimt33 authored and FarnazH committed May 19, 2019
    Since the "low level" function, `Molecule._get_density_matrix`, has the
    functionality to choose the indices now, the methods that call this method (at
    least in Molecule class) has been updated
    
    What:
    1. Use keyword argument, `index`, when using `Molecule._get_density_matrix`.
    2. Update docstring
    3. Remove NotImplementedError and the corresponding tests
  4. Add indexing when constructing density matrices

    kimt33 authored and FarnazH committed May 19, 2019
    This method is needed in other methods that need to use the density matrices but
    also need to select specific orbitals.
    
    Note:
    The default value for the index, i.e. all orbitals, is different than the ones
    for orbitals, i.e. all occupied orbitals. I'm pretty sure this is the correct
    default behaviour for the methods that will need to use this functionality
  5. Add a generic pull request template

    FarnazH committed Jun 24, 2019
  6. Update required Numpy version

    FarnazH committed Jun 26, 2019
Commits on Jun 24, 2019
  1. Add ask question issue templates

    FarnazH committed Jun 24, 2019
    Add an issue template for cases which are neither a bug report nor a feature request.
  2. Remove duplicate issue templates

    FarnazH committed Jun 24, 2019
    The previous updates created new issue templates, so the old ones are removed.
  3. Update bug report & feature request issue templates

    FarnazH committed Jun 24, 2019
    The issue templates were improved to better suit our purposes.
  4. Add bug report & feature request issue templates

    FarnazH committed Jun 24, 2019
Commits on Jun 23, 2019
  1. Fix carboardlint errors to improve code quality

    FarnazH committed Jun 23, 2019
  2. Test critical points of C4H4

    FarnazH committed Jun 23, 2019
  3. Test critical points of Li2

    FarnazH committed Jun 23, 2019
  4. Test critical points of h2o

    FarnazH committed Jun 23, 2019
Older
You can’t perform that action at this time.