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Convert virial/stress to Voigt-6 when computing error table Python Package and tests #880: Pull request #348 synchronize by bernstei
December 4, 2024 20:15 1h 1m 50s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 4, 2024 20:15 1h 1m 50s
Convert virial/stress to Voigt-6 when computing error table Python Package and tests #879: Pull request #348 synchronize by bernstei
December 4, 2024 19:11 57m 20s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 4, 2024 19:11 57m 20s
Convert virial/stress to Voigt-6 when computing error table Python Package and tests #878: Pull request #348 synchronize by bernstei
December 4, 2024 14:12 59m 50s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 4, 2024 14:12 59m 50s
Convert virial/stress to Voigt-6 when computing error table Python Package and tests #877: Pull request #348 synchronize by bernstei
December 3, 2024 22:17 59m 11s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 22:17 59m 11s
Convert virial/stress to Voigt-6 when computing error table Python Package and tests #876: Pull request #348 synchronize by bernstei
December 3, 2024 17:57 56m 17s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 17:57 56m 17s
Convert virial/stress to Voigt-6 when computing error table Python Package and tests #875: Pull request #348 opened by bernstei
December 3, 2024 16:55 9m 19s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 16:55 9m 19s
Enable per config md temperature and pressure Python Package and tests #874: Pull request #346 synchronize by bernstei
October 24, 2024 19:36 58m 30s per_config_MD_temp
per_config_MD_temp
October 24, 2024 19:36 58m 30s
Enable per config md temperature and pressure Python Package and tests #873: Pull request #346 synchronize by bernstei
October 24, 2024 15:45 58m 28s per_config_MD_temp
per_config_MD_temp
October 24, 2024 15:45 58m 28s
Enable per config md temperature and pressure Python Package and tests #872: Pull request #346 opened by bernstei
October 24, 2024 14:28 59m 11s per_config_MD_temp
per_config_MD_temp
October 24, 2024 14:28 59m 11s
Fix bug when Atoms.info["_ConfigSet_loc"] is present but iterable is not a ConfigSet Python Package and tests #871: Pull request #345 synchronize by bernstei
October 23, 2024 02:03 58m 40s fix_list_with_nested_configset_info
fix_list_with_nested_configset_info
October 23, 2024 02:03 58m 40s
Fix bug when Atoms.info["_ConfigSet_loc"] is present but iterable is not a ConfigSet Python Package and tests #870: Pull request #345 opened by bernstei
October 22, 2024 21:03 57m 41s fix_list_with_nested_configset_info
fix_list_with_nested_configset_info
October 22, 2024 21:03 57m 41s
Improve generator.md logging Python Package and tests #869: Pull request #343 opened by bernstei
October 11, 2024 14:36 57m 51s md_logger_stdout
md_logger_stdout
October 11, 2024 14:36 57m 51s
better error message when ConfigSet is passed a nonexistent file/glob Python Package and tests #868: Pull request #342 opened by bernstei
October 10, 2024 13:05 59m 8s configset_nonexistent_files
configset_nonexistent_files
October 10, 2024 13:05 59m 8s
treat missing/None autopara_info and remote_info the same Python Package and tests #867: Pull request #341 opened by bernstei
October 9, 2024 23:48 59m 38s autopara_pass_none
autopara_pass_none
October 9, 2024 23:48 59m 38s
Attach neb Python Package and tests #866: Pull request #340 opened by jungsdao
October 8, 2024 13:23 59m 48s jungsdao:attach_neb
jungsdao:attach_neb
October 8, 2024 13:23 59m 48s
Attach neb Python Package and tests #865: Pull request #339 opened by jungsdao
October 8, 2024 13:18 58m 12s jungsdao:attach_neb
jungsdao:attach_neb
October 8, 2024 13:18 58m 12s
Overload '+' operator to concatenate ConfigSet objects Python Package and tests #864: Pull request #338 synchronize by bernstei
October 3, 2024 18:18 58m 26s configset_add_op
configset_add_op
October 3, 2024 18:18 58m 26s
Overload '+' operator to concatenate ConfigSet objects Python Package and tests #863: Pull request #338 synchronize by bernstei
October 3, 2024 18:14 10s configset_add_op
configset_add_op
October 3, 2024 18:14 10s
Overload '+' operator to concatenate ConfigSet objects Python Package and tests #862: Pull request #338 opened by bernstei
October 3, 2024 18:11 9s configset_add_op
configset_add_op
October 3, 2024 18:11 9s
Update version Python Package and tests #861: Pull request #334 synchronize by bernstei
September 3, 2024 17:19 1h 1m 34s tidy-and-bump-version
tidy-and-bump-version
September 3, 2024 17:19 1h 1m 34s
Update version Python Package and tests #860: Pull request #334 synchronize by gelzinyte
September 3, 2024 15:03 59m 31s tidy-and-bump-version
tidy-and-bump-version
September 3, 2024 15:03 59m 31s
Update version Python Package and tests #859: Pull request #334 synchronize by gelzinyte
September 2, 2024 16:40 55m 55s tidy-and-bump-version
tidy-and-bump-version
September 2, 2024 16:40 55m 55s
Update version Python Package and tests #858: Pull request #334 synchronize by bernstei
August 29, 2024 19:27 58m 37s tidy-and-bump-version
tidy-and-bump-version
August 29, 2024 19:27 58m 37s
Try to fix sign of scalar diffs and parity quantities in error analysis Python Package and tests #857: Pull request #336 synchronize by bernstei
August 29, 2024 17:18 57m 16s fit_error_parity_sign
fit_error_parity_sign
August 29, 2024 17:18 57m 16s
Update ORCA to work with ASE v3.23 Python Package and tests #856: Pull request #333 synchronize by bernstei
August 29, 2024 17:18 59m 39s orca-update
orca-update
August 29, 2024 17:18 59m 39s