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

Update ROMFPMD with release branch #246

Merged
merged 12 commits into from
Jun 5, 2024
Merged

Update ROMFPMD with release branch #246

merged 12 commits into from
Jun 5, 2024

Commits on May 2, 2024

  1. Fix build with HDF5P on (#231)

    @jeanlucf22
    jeanlucf22 committed May 2, 2024
    Configuration menu
    Copy the full SHA
    8646957 View commit details
    Browse the repository at this point in the history

  2. LoadOrbitalsFromRestartFile and miscellaneous changes (#226) 

    * Signal.h -> mgmol_Signal.h

* Carbyne example files.

* fixed FindSCALAPACK.cmake to search for default paths

* MGmol::loadOrbitalFromRestartFile

* nullptr initialization
    @dreamer2368
    dreamer2368 committed May 2, 2024
    Configuration menu
    Copy the full SHA
    d46c35b View commit details
    Browse the repository at this point in the history

Commits on May 22, 2024

  1. Clean up class Rho (#234)

    @jeanlucf22
    jeanlucf22 committed May 22, 2024
    Configuration menu
    Copy the full SHA
    e4c102b View commit details
    Browse the repository at this point in the history

  2. Clean up class MVPSolver (#236)

    @jeanlucf22
    jeanlucf22 committed May 22, 2024
    Configuration menu
    Copy the full SHA
    0f093c5 View commit details
    Browse the repository at this point in the history

Commits on May 27, 2024

  1. Enable orthogonalization with unoccupied states (#238) 

    Previously, runs with unoccupied states would not be possible with orthonormalization every n steps. This fixes it. Now tested in MVP test.
    @jeanlucf22
    jeanlucf22 committed May 27, 2024
    Configuration menu
    Copy the full SHA
    12bbed0 View commit details
    Browse the repository at this point in the history

Commits on May 30, 2024

  1. MD with unoccupied states (#239) 

    * Fix MD with unoccupied states

* Fix interface to DM solvers to use updated orbitals
    @jeanlucf22
    jeanlucf22 committed May 30, 2024
    Configuration menu
    Copy the full SHA
    86fd52c View commit details
    Browse the repository at this point in the history

  2. Fix issue with single hdf5 output file (#241) 

    * clean up some related loops
* have MVP test write single hdf5 file for testing
    @jeanlucf22
    jeanlucf22 committed May 30, 2024
    Configuration menu
    Copy the full SHA
    2289afe View commit details
    Browse the repository at this point in the history

  3. Clean up setup phase (#242)

    @jeanlucf22
    jeanlucf22 committed May 30, 2024
    Configuration menu
    Copy the full SHA
    3ed3b62 View commit details
    Browse the repository at this point in the history

  4. Reorder regression tests (#243) 

    * run shorter ones first
    @jeanlucf22
    jeanlucf22 committed May 30, 2024
    Configuration menu
    Copy the full SHA
    98d0952 View commit details
    Browse the repository at this point in the history

Commits on May 31, 2024

  1. add second to the time tag (#244)

    @dreamer2368
    dreamer2368 committed May 31, 2024
    Configuration menu
    Copy the full SHA
    3fdd101 View commit details
    Browse the repository at this point in the history

Commits on Jun 3, 2024

  1. Hot-fix for loadOrbitalsFromRestartFile (#245) 

    * delete orbital extrapolation after use.

* removed extrapolation part
    @dreamer2368
    dreamer2368 committed Jun 3, 2024
    Configuration menu
    Copy the full SHA
    61276db View commit details
    Browse the repository at this point in the history

Commits on Jun 4, 2024

  1. Merge branch 'ROMFPMD' into romfpmd-pr246

    @dreamer2368
    dreamer2368 committed Jun 4, 2024
    Configuration menu
    Copy the full SHA
    9f31b7d View commit details
    Browse the repository at this point in the history