Commits · 1.3 · materials-modeling / calorine · GitLab

Oct 19, 2022
- Merge branch '43-release-1.3' into 'master' · be2d7148
  Paul Erhart authored Oct 19, 2022
  View commits for tag 1.3 1.3
  
  be2d7148
- Resolve "Release 1.3" · 5a9482ff
  Paul Erhart authored Oct 19, 2022
  
  5a9482ff
- Merge branch 'parity-from-list-of-structures' into 'master' · 568ab8a5
  Paul Erhart authored Oct 19, 2022
  568ab8a5
- Add function for extracting parity data from list of structures · 3563cd2d
  Eric Lindgren authored Oct 19, 2022 and Paul Erhart committed Oct 19, 2022
  
  3563cd2d
- Merge branch 'update-read-runfile' into 'master' · eb001372
  Paul Erhart authored Oct 19, 2022
  eb001372
- Update read_runfile to gpumd v3.3.1 · 2374fae0
  Eric Lindgren authored Oct 19, 2022 and Paul Erhart committed Oct 19, 2022
  
  2374fae0
Oct 17, 2022
- Merge branch 'updated-cpu-nep-to-version-1.1' into 'master' · 8df789e9
  Paul Erhart authored Oct 17, 2022
  8df789e9
Oct 15, 2022
- Updated CPU NEP version to 1.1 · 351d5273
  Paul Erhart authored Oct 15, 2022
  
  351d5273
Oct 12, 2022
- Merge branch 'merge-write-io-nep-gpumd' into 'master' · 9aa612b4
  Paul Erhart authored Oct 12, 2022
  9aa612b4
Oct 11, 2022
- Clean up write_xyz to not write comment/columns · ef16f7e8
  Eric Lindgren authored Oct 11, 2022
  
  ef16f7e8
- Merge branch '41-added-license' into 'master' · 49bbdb4a
  Paul Erhart authored Oct 11, 2022
  49bbdb4a
- Added MPL2 license · 037a62af
  Paul Erhart authored Oct 11, 2022
  
  037a62af
- Merge branch 'gpumd-v3.4-cpunep' into 'master' · f946ca6b
  Paul Erhart authored Oct 11, 2022
  f946ca6b
- Updated nep interface to work with version 3.4+ · aa7b5823
  Eric Lindgren authored Oct 11, 2022 and Paul Erhart committed Oct 11, 2022
  
  aa7b5823
Sep 26, 2022
- Merge branch 'fix-stress-in-cpunep' into 'master' · f0e13c37
  Eric Lindgren authored Sep 26, 2022
  f0e13c37
- Fixed the stress calculation in CPUNEP · b20f4329
  Paul Erhart authored Sep 26, 2022 and Eric Lindgren committed Sep 26, 2022
  
  b20f4329
Sep 22, 2022
- Merge branch 'dockerfile-to-3.4' into 'master' · 147783c7
  Paul Erhart authored Sep 22, 2022
  147783c7
- Update Dockerfile to gpumd v3.4.1 · da725229
  Eric Lindgren authored Sep 22, 2022 and Paul Erhart committed Sep 22, 2022
  
  da725229
- Merge branch 'gpumd-v3.4-gpunep' into 'master' · d4e5bc9a
  Paul Erhart authored Sep 22, 2022
  d4e5bc9a
- GPUNEP-part of migration to GPUMD v3.4 · 00f54c82
  Eric Lindgren authored Sep 22, 2022 and Paul Erhart committed Sep 22, 2022
  
  00f54c82
- Merge branch 'add-cell-information-to-nep-output-parsing' into 'master' · 7b5ab52f
  Paul Erhart authored Sep 22, 2022
  7b5ab52f
- Add more data fields to nep output parsing · fbc1964c
  Paul Erhart authored Sep 22, 2022
  
  fbc1964c
Sep 20, 2022
- Merge branch 'fix-README' into 'master' · 08c7a92b
  Paul Erhart authored Sep 20, 2022
  08c7a92b
- Fixed non-standard tags in README.rst that PyPI could not parse · 265a981f
  Paul Erhart authored Sep 20, 2022
  
  265a981f
- Merge branch '35-release-1.2' into 'master' · 0d95a56b
  Paul Erhart authored Sep 20, 2022
  View commits for tag 1.2 1.2
  
  0d95a56b
- Release 1.2 · 5e8e04bd
  Paul Erhart authored Sep 20, 2022
  
  5e8e04bd
- Merge branch 'specify-python-in-config' into 'master' · 55e980c1
  Paul Erhart authored Sep 20, 2022
  55e980c1
- Upgrade minimum python version to 3.8 · d759b01a
  Eric Lindgren authored Sep 20, 2022 and Paul Erhart committed Sep 20, 2022
  
  d759b01a
- Merge branch '27-restructuring-submodules' into 'master' · c7713067
  Paul Erhart authored Sep 20, 2022
  c7713067
- Restructuring of submodules · 4ca64cf9
  Paul Erhart authored Sep 20, 2022
  
  4ca64cf9
Sep 18, 2022
- Merge branch 'nepy-stresses' into 'master' · e76070c0
  Paul Erhart authored Sep 18, 2022
  e76070c0
- Added stresses in CPUNEP calculator · 1c2007ee
  Eric Lindgren authored Sep 18, 2022 and Paul Erhart committed Sep 18, 2022
  
  1c2007ee
Sep 07, 2022
- Merge branch '16-remove-convert_gpumd_run_to_traj' into 'master' · 5a61a855
  Erik Fransson authored Sep 07, 2022
  5a61a855
Sep 03, 2022
- Removed unused code related to convert_gpumd_run_to_traj · 7d0445cf
  Paul Erhart authored Sep 03, 2022
  
  7d0445cf
Sep 02, 2022
- Merge branch 'add-nep-io-functions' into 'master' · fc3fe1ea
  Paul Erhart authored Sep 02, 2022
  fc3fe1ea
- Added functionality for preparing nep input files · 1b63a4c5
  Paul Erhart authored Sep 02, 2022
  
  1b63a4c5
Jul 06, 2022
- Merge branch 'move-cpunep-tutorial' into 'master' · 9c3a264e
  Paul Erhart authored Jul 06, 2022
  9c3a264e
- Move cpunep tutorial · 52dec656
  Eric Lindgren authored Jul 06, 2022 and Paul Erhart committed Jul 06, 2022
  
  52dec656
Jun 29, 2022
- Merge branch 'fix-link-in-documentation' into 'master' · 25e02f75
  Paul Erhart authored Jun 29, 2022
  25e02f75
- Fixed link to gitlab (source repo) · 0463cbcb
  Paul Erhart authored Jun 29, 2022
  
  0463cbcb