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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
Bump lobsterpy from 0.4.5 to 0.4.9 (#1001) build-docs #351: Commit 4b71309 pushed by JaGeo
October 3, 2024 17:48 9m 8s main
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October 3, 2024 17:48 9m 8s
Allow energy minimization maker to report energies (#1004) build-docs #350: Commit fb9a6e8 pushed by janosh
October 1, 2024 17:24 9m 33s main
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October 1, 2024 17:24 9m 33s
Update changelog build-docs #349: Commit 3c0be95 pushed by utf
September 30, 2024 09:05 9m 5s main
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September 30, 2024 09:05 9m 5s
Split tests (#985) build-docs #348: Commit ec1b598 pushed by janosh
September 29, 2024 18:32 9m 44s main
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September 29, 2024 18:32 9m 44s
Fix prev_dir behavior in input set generator of MPGGAStaticMaker … build-docs #347: Commit a24649e pushed by janosh
September 29, 2024 17:06 9m 12s main
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September 29, 2024 17:06 9m 12s
Excise openff dependency from openmm testing (#993) build-docs #346: Commit 9600cef pushed by janosh
September 27, 2024 14:40 10m 16s main
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September 27, 2024 14:40 10m 16s
Bump min supported Python to 3.10 (#992) build-docs #345: Commit 96b2b82 pushed by janosh
September 26, 2024 14:27 9m 29s main
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September 26, 2024 14:27 9m 29s
Update changelog build-docs #344: Commit 79aaf15 pushed by utf
September 26, 2024 09:03 9m 16s main
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September 26, 2024 09:03 9m 16s
Generalize forcefields for generic ASE calculator support (#940) build-docs #343: Commit fdb4894 pushed by janosh
September 25, 2024 14:27 10m 20s main
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September 25, 2024 14:27 10m 20s
Including VASP surface adsorption flow (#691) build-docs #342: Commit 2513903 pushed by utf
September 24, 2024 15:26 10m 29s main
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September 24, 2024 15:26 10m 29s