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Use _solve and scan_chempots functions to reduce code redundancy … Tests #535: Commit 2e52e3d pushed by kavanase
December 30, 2024 18:57 1h 48m 3s dopey_fermi
dopey_fermi
December 30, 2024 18:57 1h 48m 3s
Fix _min_max_X_line (zoomed chempots used arbitrary and potentially… Tests #534: Commit 8c58508 pushed by kavanase
December 29, 2024 11:12 1h 43m 25s dopey_fermi
dopey_fermi
December 29, 2024 11:12 1h 43m 25s
Ensure sorting in output dataframes is consistent Tests #533: Commit fa317e8 pushed by kavanase
December 19, 2024 18:32 4m 24s dopey_fermi
dopey_fermi
December 19, 2024 18:32 4m 24s
Allow structure files or ASE atoms as input to DefectsGenerator for… Tests #532: Commit 94c3969 pushed by kavanase
December 16, 2024 18:25 1h 45m 51s develop
develop
December 16, 2024 18:25 1h 45m 51s
Update displacements tests plots Tests #531: Commit f5a32a2 pushed by kavanase
December 7, 2024 05:09 1h 50m 45s develop
develop
December 7, 2024 05:09 1h 50m 45s
Minor tests updates Tests #530: Commit 1f7f6e6 pushed by kavanase
November 30, 2024 19:44 1h 33m 13s develop
develop
November 30, 2024 19:44 1h 33m 13s
Minor update to ensure defect supercell site coords exactly match the… Tests #529: Commit 035ea62 pushed by kavanase
November 28, 2024 15:26 1h 38m 25s develop
develop
November 28, 2024 15:26 1h 38m 25s
Update closest_site_info to be robust for very very weird structure… Tests #528: Commit 6041506 pushed by kavanase
November 21, 2024 04:02 3m 43s develop
develop
November 21, 2024 04:02 3m 43s
Round min image distance to avoid tiny mismatches causing breaks (e.g… Tests #527: Commit ff26850 pushed by kavanase
November 20, 2024 18:45 3m 13s develop
develop
November 20, 2024 18:45 3m 13s
Minor oxi state fix Tests #526: Commit 79846ea pushed by kavanase
November 19, 2024 16:54 3m 7s develop
develop
November 19, 2024 16:54 3m 7s
Ensure supercell matrix is integer to avoid pymatgen expansion issues Tests #525: Commit 3819efc pushed by kavanase
November 18, 2024 01:59 3m 10s develop
develop
November 18, 2024 01:59 3m 10s
Make get_site_mapping_indices more flexible Tests #524: Commit a8017d0 pushed by kavanase
November 17, 2024 01:54 2m 48s develop
develop
November 17, 2024 01:54 2m 48s
Add mixed-valence structure test Tests #523: Commit b19be6b pushed by kavanase
November 5, 2024 15:42 2m 55s develop
develop
November 5, 2024 15:42 2m 55s
Format mis-matching INCAR tags warning for many defects Tests #522: Commit 5f6e0e0 pushed by kavanase
November 1, 2024 23:01 2m 51s develop
develop
November 1, 2024 23:01 2m 51s
Use LinearAssignment in defect site matching for super robust, effi… Tests #521: Commit 2677b9e pushed by kavanase
November 1, 2024 04:46 3m 29s develop
develop
November 1, 2024 04:46 3m 29s
Flesh out docstrings, use more informative naming and lean out site-m… Tests #520: Commit f8f226c pushed by kavanase
October 31, 2024 21:03 1h 38m 47s develop
develop
October 31, 2024 21:03 1h 38m 47s
Allow parsing of read-only data for interstitials (by handling IO err… Tests #519: Commit 7a4f3bf pushed by kavanase
October 30, 2024 17:06 2m 59s develop
develop
October 30, 2024 17:06 2m 59s
Fix pymatgen's Composition hash Tests #518: Commit 5d038ef pushed by kavanase
October 23, 2024 03:23 1h 44m 34s develop
develop
October 23, 2024 03:23 1h 44m 34s
Update tests Tests #517: Commit d91d46a pushed by kavanase
October 22, 2024 04:58 1h 23m 33s develop
develop
October 22, 2024 04:58 1h 23m 33s
Use caching to make sympy solving much faster for large and low sym… Tests #516: Commit 8b659e6 pushed by kavanase
October 21, 2024 18:27 1h 36m 14s develop
develop
October 21, 2024 18:27 1h 36m 14s
Add troubleshooting note about mis-matching bulk/defect supercells Tests #515: Commit 9abc0d1 pushed by kavanase
October 21, 2024 17:22 1h 22m 34s develop
develop
October 21, 2024 17:22 1h 22m 34s
test chemical potential grid methods Tests #514: Commit c3ca6c9 pushed by alexsquires
October 18, 2024 11:31 2h 6m 9s dopey_fermi
dopey_fermi
October 18, 2024 11:31 2h 6m 9s
tests passing locally Tests #513: Commit 823fa1f pushed by alexsquires
October 18, 2024 11:07 1h 53m 28s dopey_fermi
dopey_fermi
October 18, 2024 11:07 1h 53m 28s
tests Tests #512: Commit 3825f20 pushed by alexsquires
October 17, 2024 16:08 1h 53m 28s dopey_fermi
dopey_fermi
October 17, 2024 16:08 1h 53m 28s
Dynamically adjust edge_tol as needed for defect stenciling Tests #511: Commit 014d64e pushed by kavanase
October 15, 2024 17:45 1h 16m 41s develop
develop
October 15, 2024 17:45 1h 16m 41s