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Refactor code that stores calculator results and updates config_type during generate ops (md, optimize, neb). Python Package and tests #754: Pull request #311 synchronize by bernstei
May 23, 2024 22:05 56m 45s refactor_generate_op_props_and_config_type
refactor_generate_op_props_and_config_type
May 23, 2024 22:05 56m 45s
Refactor code that stores calculator results and updates config_type during generate ops (md, optimize, neb). Python Package and tests #753: Pull request #311 opened by bernstei
May 23, 2024 21:55 11m 8s refactor_generate_op_props_and_config_type
refactor_generate_op_props_and_config_type
May 23, 2024 21:55 11m 8s
do all of mace fit work in workdir Python Package and tests #752: Pull request #309 opened by bernstei
May 20, 2024 14:21 59m 20s mace_fit_scratch_in_workdir
mace_fit_scratch_in_workdir
May 20, 2024 14:21 59m 20s
add standard GPLv2 license Python Package and tests #751: Pull request #308 opened by hheenen
May 17, 2024 21:35 57m 16s hheenen:add_License_GPLv2
hheenen:add_License_GPLv2
May 17, 2024 21:35 57m 16s
Add yml file for pypi workflow, change dependencies to PyPI releases Python Package and tests #750: Pull request #307 opened by hheenen
May 17, 2024 15:33 56m 41s hheenen:publish_to_PyPI_2
hheenen:publish_to_PyPI_2
May 17, 2024 15:33 56m 41s
Add yml file for pypi workflow, change dependencies to PyPI releases Python Package and tests #749: Pull request #305 synchronize by hheenen
May 17, 2024 08:13 1h 2m 9s hheenen:publish_to_PyPI
hheenen:publish_to_PyPI
May 17, 2024 08:13 1h 2m 9s
CI test fails to import get_cmap Python Package and tests #748: Pull request #306 opened by bernstei
May 16, 2024 18:35 57m 10s moved_matplotlib_cmap
moved_matplotlib_cmap
May 16, 2024 18:35 57m 10s
Add yml file for pypi workflow, change dependencies to PyPI releases Python Package and tests #747: Pull request #305 synchronize by hheenen
May 16, 2024 18:18 11m 20s hheenen:publish_to_PyPI
hheenen:publish_to_PyPI
May 16, 2024 18:18 11m 20s
enable additional kwargs for "wfl eval <potential> ..." Python Package and tests #745: Pull request #303 synchronize by bernstei
April 25, 2024 13:54 59m 55s cli_eval_kwargs
cli_eval_kwargs
April 25, 2024 13:54 59m 55s
enable additional kwargs for "wfl eval <potential> ..." Python Package and tests #744: Pull request #303 synchronize by bernstei
April 25, 2024 12:57 53m 7s cli_eval_kwargs
cli_eval_kwargs
April 25, 2024 12:57 53m 7s
enable additional kwargs for "wfl eval <potential> ..." Python Package and tests #743: Pull request #303 opened by bernstei
April 25, 2024 00:02 55m 31s cli_eval_kwargs
cli_eval_kwargs
April 25, 2024 00:02 55m 31s
wfl cli MACECalculator update Python Package and tests #742: Pull request #302 opened by bernstei
April 16, 2024 15:02 1h 4m 6s mace_model_paths
mace_model_paths
April 16, 2024 15:02 1h 4m 6s
Check and exit when MD energy drops too much Python Package and tests #741: Pull request #301 opened by bernstei
April 4, 2024 15:26 57m 16s abort_low_energy
abort_low_energy
April 4, 2024 15:26 57m 16s
MACE fit fix handling of path for foundations_model when workdir is used Python Package and tests #740: Pull request #300 opened by bernstei
March 13, 2024 17:51 1h 1m 13s mace_foundations_path
mace_foundations_path
March 13, 2024 17:51 1h 1m 13s
Fix github CI workflow that generates docs Python Package and tests #739: Pull request #298 synchronize by bernstei
March 7, 2024 14:55 58m 22s docs_CI_2
docs_CI_2
March 7, 2024 14:55 58m 22s
Fix github CI workflow that generates docs Python Package and tests #738: Pull request #298 opened by bernstei
March 7, 2024 14:47 9m 12s docs_CI_2
docs_CI_2
March 7, 2024 14:47 9m 12s
Update github CI for docs to use conda's correct version python Python Package and tests #737: Pull request #297 opened by bernstei
March 6, 2024 20:56 59m 29s docs_CI
docs_CI
March 6, 2024 20:56 59m 29s
Add remote job test with an Espresso calculator evaluation Python Package and tests #736: Pull request #294 synchronize by bernstei
March 6, 2024 20:43 56m 38s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 20:43 56m 38s
Add remote job test with an Espresso calculator evaluation Python Package and tests #735: Pull request #294 synchronize by bernstei
March 6, 2024 19:39 58m 26s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 19:39 58m 26s
Add remote job test with an Espresso calculator evaluation Python Package and tests #734: Pull request #294 synchronize by bernstei
March 6, 2024 18:10 55m 13s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 18:10 55m 13s
Add remote job test with an Espresso calculator evaluation Python Package and tests #733: Pull request #294 synchronize by bernstei
March 6, 2024 17:53 12m 0s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 17:53 12m 0s
Add remote job test with an Espresso calculator evaluation Python Package and tests #732: Pull request #294 synchronize by bernstei
March 6, 2024 17:36 11m 15s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 17:36 11m 15s
Add remote job test with an Espresso calculator evaluation Python Package and tests #731: Pull request #294 synchronize by bernstei
March 6, 2024 17:14 9m 1s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 17:14 9m 1s
Add remote job test with an Espresso calculator evaluation Python Package and tests #730: Pull request #294 synchronize by bernstei
March 6, 2024 17:08 8m 49s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 17:08 8m 49s
Add remote job test with an Espresso calculator evaluation Python Package and tests #729: Pull request #294 synchronize by bernstei
March 6, 2024 16:36 3m 5s espresso_remote_job_test
espresso_remote_job_test
March 6, 2024 16:36 3m 5s