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update calorine version (#1083) build-docs #376: Commit 073eac1 pushed by JaGeo
December 9, 2024 11:12 11m 9s main
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December 9, 2024 11:12 11m 9s
Fix bump phonopy (#1006) build-docs #375: Commit 4bcf127 pushed by JaGeo
November 30, 2024 08:39 12m 42s main
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November 30, 2024 08:39 12m 42s
Docs update, forcefield elastic convenience maker, forcefield enum hy… build-docs #374: Commit 6349766 pushed by JaGeo
November 26, 2024 16:00 11m 35s main
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November 26, 2024 16:00 11m 35s
fix minor code formatting issues + typos (#1070) build-docs #373: Commit 4b84d78 pushed by janosh
November 25, 2024 21:52 11m 29s main
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November 25, 2024 21:52 11m 29s
add openmm description to docs (#1069) build-docs #372: Commit 4244da9 pushed by utf
November 25, 2024 16:19 11m 47s main
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November 25, 2024 16:19 11m 47s
Fix generate_phonon_displacements magmom removal side effect (#1064) build-docs #371: Commit 3f61317 pushed by janosh
November 22, 2024 19:53 10m 59s main
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November 22, 2024 19:53 10m 59s
bug fix for linear strain passing in qha (#1061) build-docs #370: Commit 3d55b2b pushed by JaGeo
November 22, 2024 04:40 10m 59s main
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November 22, 2024 04:40 10m 59s
Allow MatPesStaticFlowMaker(static2=None) (#997) build-docs #369: Commit 5f0bc75 pushed by janosh
November 14, 2024 21:28 11m 31s main
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November 14, 2024 21:28 11m 31s
PhononMaker add options to calculate_pdos and save force constant… build-docs #368: Commit 7add7ca pushed by janosh
November 14, 2024 21:27 11m 3s main
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November 14, 2024 21:27 11m 3s
Minor docs cleanup (#1047) build-docs #367: Commit 67efb7f pushed by janosh
November 14, 2024 21:16 11m 35s main
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November 14, 2024 21:16 11m 35s
CP2K tweaks (#1056) build-docs #366: Commit d743a69 pushed by janosh
November 14, 2024 20:33 11m 28s main
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November 14, 2024 20:33 11m 28s
Add trajectory reporter to openmm workflow (#1053) build-docs #365: Commit 0fb73a9 pushed by janosh
November 13, 2024 22:01 11m 47s main
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November 13, 2024 22:01 11m 47s
Update changelog build-docs #364: Commit 071d1c8 pushed by utf
November 12, 2024 16:41 11m 17s main
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November 12, 2024 16:41 11m 17s
Feat: GW workflow with VASP (#808) build-docs #363: Commit c57f9c1 pushed by utf
November 12, 2024 15:36 11m 10s main
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November 12, 2024 15:36 11m 10s
Make testing utils importable (#1037) build-docs #362: Commit 121936b pushed by utf
November 6, 2024 09:09 11m 7s main
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November 6, 2024 09:09 11m 7s
MPMorph Flows (#938) build-docs #361: Commit 6d3c351 pushed by janosh
November 1, 2024 13:27 10m 47s main
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November 1, 2024 13:27 10m 47s
feat: add dedicated fireworks optional dependency (Fix #1033). (#1035) build-docs #360: Commit 6266093 pushed by JaGeo
November 1, 2024 11:59 9m 43s main
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November 1, 2024 11:59 9m 43s
Allow custom mace model by specifying "model" in calculator kwargs" (… build-docs #359: Commit 9c4447c pushed by JaGeo
October 31, 2024 08:10 9m 43s main
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October 31, 2024 08:10 9m 43s
Update MACE to 0.3.6 (#1032) build-docs #358: Commit 42bc7b8 pushed by JaGeo
October 30, 2024 16:14 10m 20s main
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October 30, 2024 16:14 10m 20s
Bump sphinx from 7.4.7 to 8.1.3 (#1016) build-docs #357: Commit ab4182f pushed by utf
October 16, 2024 06:03 10m 20s main
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October 16, 2024 06:03 10m 20s
Ferroelectric Workflow 2 (#1012) build-docs #356: Commit a0b4bda pushed by utf
October 15, 2024 16:40 9m 34s main
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October 15, 2024 16:40 9m 34s
Bump chgnet from 0.3.8 to 0.4.0 (#990) build-docs #355: Commit 0c04d1b pushed by janosh
October 6, 2024 16:03 8m 54s main
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October 6, 2024 16:03 8m 54s
fix ruff PLC0206 Extracting value from dict without calling .items() … build-docs #354: Commit 00a5405 pushed by janosh
October 6, 2024 15:59 9m 4s main
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October 6, 2024 15:59 9m 4s
Aims magnetic ordering (#922) build-docs #353: Commit 480f75e pushed by JaGeo
October 3, 2024 18:35 9m 19s main
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October 3, 2024 18:35 9m 19s
Implementation to adjust get_supercell_size to also generate orthorho… build-docs #352: Commit 4944aed pushed by JaGeo
October 3, 2024 18:05 9m 0s main
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October 3, 2024 18:05 9m 0s