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Add gradient, Hessian, and orbital coeffs scratch file parsers to `py… Deploy Jekyll with GitHub Pages dependencies preinstalled #76: Commit 166535a pushed by janosh
December 2, 2023 21:57 1m 4s master
master
December 2, 2023 21:57 1m 4s
Updates for Vasprun with MD simulations (#3489) Deploy Jekyll with GitHub Pages dependencies preinstalled #75: Commit 5fb178f pushed by janosh
December 1, 2023 21:56 1m 3s master
master
December 1, 2023 21:56 1m 3s
Allow Structure.interpolate to extrapolate (#3467) Deploy Jekyll with GitHub Pages dependencies preinstalled #74: Commit b35bda3 pushed by janosh
November 29, 2023 19:21 1m 7s master
master
November 29, 2023 19:21 1m 7s
fix TestMatPESStaticSet failing due to missing tests/files/POT_PAW_PB… Deploy Jekyll with GitHub Pages dependencies preinstalled #73: Commit 816cd3a pushed by janosh
November 28, 2023 01:09 1m 5s master
master
November 28, 2023 01:09 1m 5s
revert module-scoped SymmOp import causing circular import (#3486) Deploy Jekyll with GitHub Pages dependencies preinstalled #72: Commit 3a58824 pushed by janosh
November 27, 2023 21:34 2m 5s master
master
November 27, 2023 21:34 2m 5s
PhononDosPlotter.plot_dos() add support for existing plt.Axes (#3… Deploy Jekyll with GitHub Pages dependencies preinstalled #71: Commit 68cf6b4 pushed by janosh
November 27, 2023 21:34 1m 5s master
master
November 27, 2023 21:34 1m 5s
Convert all FHI-aims stresses to be 3x3 instead of Voigt notation (#3… Deploy Jekyll with GitHub Pages dependencies preinstalled #70: Commit ec750ca pushed by janosh
November 21, 2023 16:42 1m 37s master
master
November 21, 2023 16:42 1m 37s
Improvements to PhononDosPlotter and PhononBSPlotter (#3479) Deploy Jekyll with GitHub Pages dependencies preinstalled #69: Commit c8154cd pushed by janosh
November 19, 2023 01:25 1m 4s master
master
November 19, 2023 01:25 1m 4s
(Structure|Molecule).alphabetical_formula (#3478) Deploy Jekyll with GitHub Pages dependencies preinstalled #68: Commit 27066d3 pushed by janosh
November 18, 2023 04:31 5m 24s master
master
November 18, 2023 04:31 5m 24s
Improve doc strings substitution_probability.py (#3477) Deploy Jekyll with GitHub Pages dependencies preinstalled #67: Commit 7575993 pushed by janosh
November 17, 2023 14:54 1m 17s master
master
November 17, 2023 14:54 1m 17s
add units to ElasticTensor methods Deploy Jekyll with GitHub Pages dependencies preinstalled #66: Commit 1e7f93a pushed by janosh
November 16, 2023 20:12 1m 13s master
master
November 16, 2023 20:12 1m 13s
fix typos Deploy Jekyll with GitHub Pages dependencies preinstalled #65: Commit bc5edc5 pushed by janosh
November 15, 2023 22:21 1m 9s master
master
November 15, 2023 22:21 1m 9s
Define PBE64Base.yaml for new VASP PBE_64 POTCARs (#3470) Deploy Jekyll with GitHub Pages dependencies preinstalled #64: Commit f7c92fa pushed by janosh
November 15, 2023 20:02 1m 28s master
master
November 15, 2023 20:02 1m 28s
refactor data file paths Deploy Jekyll with GitHub Pages dependencies preinstalled #63: Commit 3ebcbad pushed by janosh
November 15, 2023 04:39 1m 18s master
master
November 15, 2023 04:39 1m 18s
fix doc str indentation Deploy Jekyll with GitHub Pages dependencies preinstalled #62: Commit 637ada0 pushed by janosh
November 15, 2023 04:12 1m 14s master
master
November 15, 2023 04:12 1m 14s
fix doc str indentation Deploy Jekyll with GitHub Pages dependencies preinstalled #61: Commit af2ed4d pushed by janosh
November 15, 2023 03:52 1m 6s master
master
November 15, 2023 03:52 1m 6s
replace tests 'str(x) is not None' with actual expected value (#3472) Deploy Jekyll with GitHub Pages dependencies preinstalled #60: Commit 6e94085 pushed by janosh
November 14, 2023 16:16 1m 11s master
master
November 14, 2023 16:16 1m 11s
replace all numpy.testing.assert_array_almost_equal with assert_allclose Deploy Jekyll with GitHub Pages dependencies preinstalled #59: Commit 8aee215 pushed by janosh
November 14, 2023 01:46 1m 7s master
master
November 14, 2023 01:46 1m 7s
replace all numpy.testing.assert_array_almost_equal with assert_allclose Deploy Jekyll with GitHub Pages dependencies preinstalled #58: Commit 2dae5e0 pushed by janosh
November 14, 2023 01:21 1m 6s master
master
November 14, 2023 01:21 1m 6s
v2023.11.12 Deploy Jekyll with GitHub Pages dependencies preinstalled #57: Commit 7c5c79f pushed by janosh
November 13, 2023 03:06 1m 13s master
master
November 13, 2023 03:06 1m 13s
fix TestAdfInput.test_main TypeError: unsupported operand type(s) for… Deploy Jekyll with GitHub Pages dependencies preinstalled #56: Commit 012aacb pushed by janosh
November 13, 2023 03:00 1m 7s master
master
November 13, 2023 03:00 1m 7s
rename single-letter vars like m->mol, a->pg_analyzer Deploy Jekyll with GitHub Pages dependencies preinstalled #55: Commit 90e95e2 pushed by janosh
November 13, 2023 02:40 1m 25s master
master
November 13, 2023 02:40 1m 25s
Add Composition.charge and charge_balanced` properties (#3471) Deploy Jekyll with GitHub Pages dependencies preinstalled #54: Commit b263508 pushed by janosh
November 13, 2023 01:23 1m 22s master
master
November 13, 2023 01:23 1m 22s
analysis/local_env.py add type annotations Deploy Jekyll with GitHub Pages dependencies preinstalled #53: Commit 3fd37f5 pushed by janosh
November 12, 2023 23:46 1m 16s master
master
November 12, 2023 23:46 1m 16s
Vasprun type hints Deploy Jekyll with GitHub Pages dependencies preinstalled #52: Commit e572750 pushed by janosh
November 11, 2023 20:56 1m 14s master
master
November 11, 2023 20:56 1m 14s
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