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Fix TrajectoryObserver.to_ase_trajectory return type (#852) build-docs #298: Commit 832fdbe pushed by janosh
May 14, 2024 19:01 6m 18s main
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May 14, 2024 19:01 6m 18s
CI add repository_dispatch event for pymatgen_ci_trigger (#835) build-docs #297: Commit 313f809 pushed by janosh
May 11, 2024 22:30 6m 34s main
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May 11, 2024 22:30 6m 34s
Update LobsterPy version (#841) build-docs #296: Commit d22e247 pushed by JaGeo
May 11, 2024 21:40 5m 42s main
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May 11, 2024 21:40 5m 42s
from_... class methods now return typing_extensions.Self (#840) build-docs #295: Commit df7c769 pushed by janosh
May 11, 2024 21:23 5m 34s main
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May 11, 2024 21:23 5m 34s
Add magnetic orderings workflow (#432) build-docs #294: Commit 3b550be pushed by JaGeo
May 11, 2024 21:02 6m 23s main
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May 11, 2024 21:02 6m 23s
Document the option to run LOBSTER with one jobscript only (#811) build-docs #293: Commit 29a5731 pushed by JaGeo
May 11, 2024 20:15 6m 20s main
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May 11, 2024 20:15 6m 20s
clean up test_lobster_task_document build-docs #292: Commit 015987f pushed by janosh
May 11, 2024 19:54 5m 42s main
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May 11, 2024 19:54 5m 42s
Update LobsterTaskDoc (#723) build-docs #291: Commit ae3d0d6 pushed by janosh
May 11, 2024 19:37 5m 57s main
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May 11, 2024 19:37 5m 57s
Turn ForceFieldRelaxMaker._calculator method into calculator prop… build-docs #290: Commit 6b9d8bb pushed by janosh
May 10, 2024 19:30 9m 47s main
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May 10, 2024 19:30 9m 47s
Add missing calculator_kwargs and remove outdated model/`model_kw… build-docs #289: Commit 7e22064 pushed by janosh
May 3, 2024 16:41 7m 53s main
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May 3, 2024 16:41 7m 53s
Add more details to the installation guide (#810) build-docs #288: Commit 974b9cd pushed by janosh
April 26, 2024 03:59 5m 34s main
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April 26, 2024 03:59 5m 34s
Add fix_symmetry: bool = False option to forcefield relax makers (#… build-docs #287: Commit 782abc1 pushed by janosh
April 26, 2024 01:24 5m 59s main
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April 26, 2024 01:24 5m 59s
Simplify phonon get_supercell_size() and test clean up (#783) build-docs #286: Commit e408beb pushed by janosh
April 25, 2024 23:13 6m 25s main
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April 25, 2024 23:13 6m 25s
Remove abinit __all__ module star exports (#804) build-docs #285: Commit f25693d pushed by janosh
April 10, 2024 08:41 5m 52s main
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April 10, 2024 08:41 5m 52s
Abinit workflows: static, non-scf and relaxation. (#183) build-docs #284: Commit f26b43b pushed by utf
April 8, 2024 13:52 6m 24s main
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April 8, 2024 13:52 6m 24s
Bump numpydoc from 1.6.0 to 1.7.0 (#796) build-docs #283: Commit 256b39a pushed by janosh
April 4, 2024 08:53 6m 14s main
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April 4, 2024 08:53 6m 14s
Bump ipython from 8.22.2 to 8.23.0 (#798) build-docs #282: Commit 4e86f58 pushed by janosh
April 4, 2024 08:50 7m 36s main
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April 4, 2024 08:50 7m 36s
Bump phonopy from 2.22.0 to 2.22.1 (#795) build-docs #281: Commit d403233 pushed by janosh
April 4, 2024 08:48 6m 39s main
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April 4, 2024 08:48 6m 39s
Bump monty from 2024.2.26 to 2024.3.31 (#797) build-docs #280: Commit 1e001f3 pushed by janosh
April 4, 2024 08:48 7m 9s main
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April 4, 2024 08:48 7m 9s
Add flexible filename and extension to phonon new_plotter (#792) build-docs #279: Commit 1e5ee50 pushed by janosh
April 4, 2024 06:08 7m 7s main
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April 4, 2024 06:08 7m 7s
Add dir_name to ForceFieldMaker and **task_document_kwargs to from_as… build-docs #278: Commit c831245 pushed by janosh
April 4, 2024 05:31 5m 42s main
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April 4, 2024 05:31 5m 42s
Forcefield molecular dynamics and forcefield refactor (#722) build-docs #277: Commit 2687443 pushed by janosh
April 3, 2024 17:50 6m 52s main
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April 3, 2024 17:50 6m 52s
Porting qchem into atomate2 (#689) build-docs #276: Commit b55cf83 pushed by utf
April 3, 2024 11:18 5m 42s main
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April 3, 2024 11:18 5m 42s
Warn on non-default ATOMATE2_CONFIG_FILE that's not found (#794) build-docs #275: Commit ad8257c pushed by janosh
April 1, 2024 11:05 7m 43s main
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April 1, 2024 11:05 7m 43s
Corrected typo in doc (#775) build-docs #274: Commit 16b7266 pushed by utf
March 28, 2024 10:59 5m 59s main
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March 28, 2024 10:59 5m 59s