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bump version to value 0.3.3, just for docs fix publish to pypi #169: Commit b1cdb70 pushed by bernstei
January 23, 2025 22:38 41s v0.3.3
v0.3.3
January 23, 2025 22:38 41s
bump version to value 0.3.3, just for docs fix publish to pypi #168: Commit b1cdb70 pushed by bernstei
January 23, 2025 22:38 17s main
main
January 23, 2025 22:38 17s
bump version to publish new docs with map docstring fix publish to pypi #167: Commit 4db6120 pushed by bernstei
January 23, 2025 22:26 15s main
main
January 23, 2025 22:26 15s
Try to fix docs.yml github workflow publish to pypi #166: Commit 103cc43 pushed by bernstei
January 23, 2025 22:24 37s v0.3.2_1
v0.3.2_1
January 23, 2025 22:24 37s
Try to fix docs.yml github workflow publish to pypi #165: Commit 103cc43 pushed by bernstei
January 23, 2025 22:20 21s main
main
January 23, 2025 22:20 21s
fix wfl.map.map docstring publish to pypi #164: Commit 9c5f7be pushed by bernstei
January 23, 2025 22:17 19s main
main
January 23, 2025 22:17 19s
Merge pull request #348 from libAtoms/err_calc_stress_virial_voigt publish to pypi #163: Commit c1f3bad pushed by bernstei
December 4, 2024 22:00 19s main
main
December 4, 2024 22:00 19s
Try to fix mkl-service / numpy / pytorch threading issue publish to pypi #162: Commit 19f30be pushed by bernstei
December 4, 2024 20:15 18s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 4, 2024 20:15 18s
force numpy < 2 in conda install xtb, to avoid breaking compatibility publish to pypi #161: Commit 73ac18a pushed by bernstei
December 4, 2024 19:11 24s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 4, 2024 19:11 24s
track numpy version in github CI pytests workflow publish to pypi #160: Commit a420119 pushed by bernstei
December 4, 2024 14:12 22s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 4, 2024 14:12 22s
Increase github CI pytest python version to 3.10, to work with MACE publish to pypi #159: Commit 9e3ae93 pushed by bernstei
December 3, 2024 22:17 23s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 22:17 23s
Switch pytests to mopac from github, since openmopac.net drops older … publish to pypi #158: Commit c1b6f67 pushed by bernstei
December 3, 2024 17:57 20s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 17:57 20s
Make sure copying data in error calc doesn't break when data is missing publish to pypi #157: Commit 10898b2 pushed by bernstei
December 3, 2024 16:21 21s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 16:21 21s
reshape stress/virial to voigt-6 in error calc publish to pypi #156: Commit ae6718c pushed by bernstei
December 3, 2024 15:39 29s err_calc_stress_virial_voigt
err_calc_stress_virial_voigt
December 3, 2024 15:39 29s
Fix default MD logger header prefix publish to pypi #155: Commit 5b08766 pushed by bernstei
November 1, 2024 17:17 23s main
main
November 1, 2024 17:17 23s
more verbose error messages from md publish to pypi #154: Commit e534acb pushed by bernstei
October 31, 2024 16:33 25s main
main
October 31, 2024 16:33 25s
Bug in constant pressure MD that turned off constant P for all but fi… publish to pypi #153: Commit 5a00ca7 pushed by bernstei
October 30, 2024 19:16 22s main
main
October 30, 2024 19:16 22s
Another small bug in wfl.generate.md constant pressure publish to pypi #152: Commit f4d30db pushed by bernstei
October 30, 2024 18:50 26s main
main
October 30, 2024 18:50 26s
Small bug in wfl.generate.md constant pressure publish to pypi #151: Commit b734787 pushed by bernstei
October 30, 2024 18:35 22s main
main
October 30, 2024 18:35 22s
Small but in wfl.generate.md constant pressure publish to pypi #150: Commit 2ff6e34 pushed by bernstei
October 30, 2024 18:33 25s per_config_MD_temp
per_config_MD_temp
October 30, 2024 18:33 25s
Fix reraise in calculators.generic per-config calculator construction publish to pypi #149: Commit 4171132 pushed by bernstei
October 27, 2024 01:04 20s per_config_MD_temp
per_config_MD_temp
October 27, 2024 01:04 20s
Merge pull request #346 from libAtoms/per_config_MD_temp publish to pypi #148: Commit 918166a pushed by bernstei
October 24, 2024 20:42 21s main
main
October 24, 2024 20:42 21s
Add test for per-config T in MD publish to pypi #147: Commit f89eaf0 pushed by bernstei
October 24, 2024 19:35 19s per_config_MD_temp
per_config_MD_temp
October 24, 2024 19:35 19s
Fix detection of scalar temperature to work with any scalar, since e.… publish to pypi #146: Commit 064a6b7 pushed by bernstei
October 24, 2024 15:44 21s per_config_MD_temp
per_config_MD_temp
October 24, 2024 15:44 21s
mention MD per-config temperature and pressure in docstring publish to pypi #145: Commit e3ecb49 pushed by bernstei
October 24, 2024 14:20 22s per_config_MD_temp
per_config_MD_temp
October 24, 2024 14:20 22s