Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

Parser for waves.sxb files from SPHInX #1224

Merged
merged 38 commits into from
Jan 25, 2024
Merged

Parser for waves.sxb files from SPHInX #1224

merged 38 commits into from
Jan 25, 2024

Commits on Nov 29, 2023

  1. Parser for waves.sxb files from Sphimnx

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    9464eea View commit details
    Browse the repository at this point in the history

  2. Format black

    @pyiron-runner
    pyiron-runner committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    e755fb6 View commit details
    Browse the repository at this point in the history

  3. added missing modules

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    c41a869 View commit details
    Browse the repository at this point in the history

  4. Update pyiron_atomistics/sphinx/output_parser.py 

    Co-authored-by: Sam Dareska <37879103+samwaseda@users.noreply.github.com>
    @skatnagallu @samwaseda
    skatnagallu and samwaseda authored Nov 29, 2023
    Configuration menu
    Copy the full SHA
    ceb0c2f View commit details
    Browse the repository at this point in the history

  5. Changes according to sam's suggestions. Created properties

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    d439265 View commit details
    Browse the repository at this point in the history

  6. SphinxWavesParser now uses a file name, and removed the _check_loaded… 

    …() function
    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    59f544e View commit details
    Browse the repository at this point in the history

  7. added mesh as property

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    71fac6c View commit details
    Browse the repository at this point in the history

  8. removed if cwd=none:

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    27cf39c View commit details
    Browse the repository at this point in the history

  9. If the file_name is absolute path, cwd is ignored 

    deleteed _read() function, created more properties.
    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    752ccdd View commit details
    Browse the repository at this point in the history

  10. small syntax changes

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    293aa10 View commit details
    Browse the repository at this point in the history

  11. Update pyiron_atomistics/sphinx/output_parser.py 

    removed netCDF4 import

Co-authored-by: Marvin Poul <poul@mpie.de>
    @skatnagallu @pmrv
    skatnagallu and pmrv authored Nov 29, 2023
    Configuration menu
    Copy the full SHA
    4d075a7 View commit details
    Browse the repository at this point in the history

  12. Removed load function. Defined all variables in __init__()

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    a61eabf View commit details
    Browse the repository at this point in the history

  13. bug fix for _n_gk and implemented numpy version for _fillin()

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    cdb9a20 View commit details
    Browse the repository at this point in the history

  14. removed the _fillin static method.

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    a849b98 View commit details
    Browse the repository at this point in the history

  15. removed numba import

    @skatnagallu
    skatnagallu committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    c981207 View commit details
    Browse the repository at this point in the history

  16. Format black

    @pyiron-runner
    pyiron-runner committed Nov 29, 2023
    Configuration menu
    Copy the full SHA
    0f62517 View commit details
    Browse the repository at this point in the history

Commits on Nov 30, 2023

  1. make a file for sphinx parsers

    @samwaseda
    samwaseda committed Nov 30, 2023
    Configuration menu
    Copy the full SHA
    9ecb56f View commit details
    Browse the repository at this point in the history

  2. update path

    @samwaseda
    samwaseda committed Nov 30, 2023
    Configuration menu
    Copy the full SHA
    bb32971 View commit details
    Browse the repository at this point in the history

  3. update path

    @samwaseda
    samwaseda committed Nov 30, 2023
    Configuration menu
    Copy the full SHA
    2355069 View commit details
    Browse the repository at this point in the history

  4. removed _fft_idx property and changed get_psi_rec() function

    @skatnagallu
    skatnagallu committed Nov 30, 2023
    Configuration menu
    Copy the full SHA
    d6129dd View commit details
    Browse the repository at this point in the history

  5. Merge branch 'spx_output_parser_wavefunction' of https://github.com/p… 

    …yiron/pyiron_atomistics into spx_output_parser_wavefunction
    @skatnagallu
    skatnagallu committed Nov 30, 2023
    Configuration menu
    Copy the full SHA
    c98d101 View commit details
    Browse the repository at this point in the history

  6. Merge branch 'main' into spx_output_parser_wavefunction

    @samwaseda
    samwaseda authored Nov 30, 2023
    Configuration menu
    Copy the full SHA
    251b066 View commit details
    Browse the repository at this point in the history

Commits on Dec 1, 2023

  1. Changed back to _fft_idx, and made it cached_property

    @skatnagallu
    skatnagallu committed Dec 1, 2023
    Configuration menu
    Copy the full SHA
    63bbdef View commit details
    Browse the repository at this point in the history

Commits on Dec 2, 2023

  1. Merge pull request #1236 from pyiron/main 

    merge main
    @jan-janssen
    jan-janssen authored Dec 2, 2023
    Configuration menu
    Copy the full SHA
    4df58f0 View commit details
    Browse the repository at this point in the history

Commits on Dec 6, 2023

  1. Changed some properties to cached properties. removed _eps variable. … 

    …Rectified an accidental deletion.
    @skatnagallu
    skatnagallu committed Dec 6, 2023
    Configuration menu
    Copy the full SHA
    c526ddf View commit details
    Browse the repository at this point in the history

  2. Update pyiron_atomistics/sphinx/output_parser.py

    @samwaseda
    samwaseda authored Dec 6, 2023
    Configuration menu
    Copy the full SHA
    6e0d5cf View commit details
    Browse the repository at this point in the history

  3. Restore a line that I deleted accidentally.

    @samwaseda
    samwaseda authored Dec 6, 2023
    Configuration menu
    Copy the full SHA
    1090aff View commit details
    Browse the repository at this point in the history

  4. add the doc string

    @skatnagallu
    skatnagallu committed Dec 6, 2023
    Configuration menu
    Copy the full SHA
    73894b1 View commit details
    Browse the repository at this point in the history

  5. Translate indices to pythonic way.

    @skatnagallu
    skatnagallu committed Dec 6, 2023
    Configuration menu
    Copy the full SHA
    48dd3ad View commit details
    Browse the repository at this point in the history

  6. Modiefied get_psi_rec() to have an option to get compact wavefunctions

    @skatnagallu
    skatnagallu committed Dec 6, 2023
    Configuration menu
    Copy the full SHA
    a2e2b13 View commit details
    Browse the repository at this point in the history

Commits on Dec 7, 2023

  1. Update pyiron_atomistics/sphinx/output_parser.py 

    reordered get_psi_rec()

Co-authored-by: freyso <63301887+freyso@users.noreply.github.com>
    @skatnagallu @freyso
    skatnagallu and freyso authored Dec 7, 2023
    Configuration menu
    Copy the full SHA
    2303421 View commit details
    Browse the repository at this point in the history

Commits on Dec 8, 2023

  1. Merge pull request #1250 from pyiron/spx_add_tests 

    Spx add tests
    @skatnagallu
    skatnagallu authored Dec 8, 2023
    Configuration menu
    Copy the full SHA
    e73c0e9 View commit details
    Browse the repository at this point in the history

Commits on Dec 11, 2023

  1. added waves.sxb for sphinx_test_waves

    @skatnagallu
    skatnagallu committed Dec 11, 2023
    Configuration menu
    Copy the full SHA
    f60648c View commit details
    Browse the repository at this point in the history

Commits on Dec 15, 2023

  1. added a test for SphinxWavesReader

    @skatnagallu
    skatnagallu committed Dec 15, 2023
    Configuration menu
    Copy the full SHA
    9963e4f View commit details
    Browse the repository at this point in the history

Commits on Dec 18, 2023

  1. added a proper waves.sxb file for test

    @skatnagallu
    skatnagallu committed Dec 18, 2023
    Configuration menu
    Copy the full SHA
    82e4198 View commit details
    Browse the repository at this point in the history

Commits on Jan 23, 2024

  1. Format black

    @pyiron-runner
    pyiron-runner committed Jan 23, 2024
    Configuration menu
    Copy the full SHA
    d7ac87a View commit details
    Browse the repository at this point in the history

  2. take absolute value before taking the mean for test_waves()

    @skatnagallu
    skatnagallu committed Jan 23, 2024
    Configuration menu
    Copy the full SHA
    adc140a View commit details
    Browse the repository at this point in the history

Commits on Jan 24, 2024

  1. Update tests/sphinx/test_parsers.py

    @samwaseda
    samwaseda authored Jan 24, 2024
    Configuration menu
    Copy the full SHA
    f0c59e7 View commit details
    Browse the repository at this point in the history