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

wfl's QE calculator with directory handling. #136

Merged
merged 21 commits into from
Aug 18, 2022
Merged

wfl's QE calculator with directory handling. #136

merged 21 commits into from
Aug 18, 2022

Commits on Aug 12, 2022

  1. initial write up of qe calculator including file handling

    Thomas Young Cluster RITS Do NOT reset password committed Aug 12, 2022
    Configuration menu
    Copy the full SHA
    91bc721 View commit details
    Browse the repository at this point in the history

  2. working on tests

    @gelzinyte
    gelzinyte committed Aug 12, 2022
    Configuration menu
    Copy the full SHA
    95105c0 View commit details
    Browse the repository at this point in the history

Commits on Aug 13, 2022

  1. still working on tests

    @gelzinyte
    gelzinyte committed Aug 13, 2022
    Configuration menu
    Copy the full SHA
    8366b82 View commit details
    Browse the repository at this point in the history

  2. rewrote calculate() to follow GenericFileIOCalculator() (because that… 

    …'s what ASE's Espresso inherits from) and fixed tests.
    @gelzinyte
    gelzinyte committed Aug 13, 2022
    Configuration menu
    Copy the full SHA
    b471998 View commit details
    Browse the repository at this point in the history

  3. added test with wfl.calculators.generic.py

    @gelzinyte
    gelzinyte committed Aug 13, 2022
    Configuration menu
    Copy the full SHA
    7c668a9 View commit details
    Browse the repository at this point in the history

  4. added import

    @gelzinyte
    gelzinyte committed Aug 13, 2022
    Configuration menu
    Copy the full SHA
    4026a9a View commit details
    Browse the repository at this point in the history

  5. removed newest unused import

    @gelzinyte
    gelzinyte committed Aug 13, 2022
    Configuration menu
    Copy the full SHA
    8497444 View commit details
    Browse the repository at this point in the history

Commits on Aug 14, 2022

  1. made Espresso calculator execute base class calculate(), so it is ver… 

    …sion-proof
    @gelzinyte
    gelzinyte committed Aug 14, 2022
    Configuration menu
    Copy the full SHA
    4f20596 View commit details
    Browse the repository at this point in the history

Commits on Aug 15, 2022

  1. remove old QE interface

    @gelzinyte
    gelzinyte committed Aug 15, 2022
    Configuration menu
    Copy the full SHA
    f9b3f7e View commit details
    Browse the repository at this point in the history

Commits on Aug 17, 2022

  1. in process of updating qe numerical test

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    5a8f2a2 View commit details
    Browse the repository at this point in the history

  2. updated expected qe test values

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    d0ce80e View commit details
    Browse the repository at this point in the history

  3. updated ref value for github tests

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    9cd01e1 View commit details
    Browse the repository at this point in the history

  4. update ref value tolerance for github tests

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    b7dc760 View commit details
    Browse the repository at this point in the history

  5. loosened test requirements

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    8937604 View commit details
    Browse the repository at this point in the history

  6. updated test tolerance

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    9d51ba1 View commit details
    Browse the repository at this point in the history

  7. merge main

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    0b2a2e6 View commit details
    Browse the repository at this point in the history

  8. Document that properties passed to generic calculator wrapper may not… 

    … actually be present in results
    @bernstei
    bernstei committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    f73c798 View commit details
    Browse the repository at this point in the history

  9. typo

    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    2a9c12b View commit details
    Browse the repository at this point in the history

  10. Merge branch 'qe-update' of https://github.com/libAtoms/workflow into… 

    … qe-update
    @gelzinyte
    gelzinyte committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    21a1942 View commit details
    Browse the repository at this point in the history

  11. Fix import of _autoparallelize_ll in calculators/dft.py

    @bernstei
    bernstei committed Aug 17, 2022
    Configuration menu
    Copy the full SHA
    07b24e9 View commit details
    Browse the repository at this point in the history

Commits on Aug 18, 2022

  1. removed unecesary docstring

    @gelzinyte
    gelzinyte committed Aug 18, 2022
    Configuration menu
    Copy the full SHA
    71e58a8 View commit details
    Browse the repository at this point in the history