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Scrape constrained and normal forces separately from CASTEP files (#315) Run tests #958: Commit 1c48459 pushed by ml-evs
January 23, 2023 15:35 6m 12s master
January 23, 2023 15:35 6m 12s
v0.10.1 release prep (#313) Run tests #951: Commit 2c2c23c pushed by ml-evs
January 20, 2023 17:49 5m 49s master
January 20, 2023 17:49 5m 49s
Scrape constrained and normal stress tensors separately from CASTEP f鈥 Run tests #947: Commit e9e5ec9 pushed by ml-evs
January 20, 2023 16:01 4m 48s master
January 20, 2023 16:01 4m 48s
Scrape magres EFG into `CrystalSite` objects (#308) Run tests #943: Commit 59aa794 pushed by ml-evs
December 16, 2022 14:49 6m 30s master
December 16, 2022 14:49 6m 30s
Support `continuation` and `magres_restart` in magres workflows (#306) Run tests #941: Commit aeb2eb9 pushed by ml-evs
December 16, 2022 14:39 6m 29s master
December 16, 2022 14:39 6m 29s
Fix flake8 URL in pre-commit CI (#307) Run tests #933: Commit 363d5a5 pushed by ml-evs
November 24, 2022 11:19 7m 49s master
November 24, 2022 11:19 7m 49s
v0.10.0 release (#305) Run tests #925: Commit 9766d5e pushed by ml-evs
October 26, 2022 13:27 6m 46s master
October 26, 2022 13:27 6m 46s
NMR workflow adjustments (#297) Run tests #923: Commit 1dbedb5 pushed by ml-evs
October 26, 2022 13:02 7m 51s master
October 26, 2022 13:02 7m 51s
Build(deps-dev): update pre-commit requirement from ~=2.17 to ~=2.20 Run tests #920: Commit 0cf38b1 pushed by ml-evs
October 26, 2022 13:01 8m 52s master
October 26, 2022 13:01 8m 52s
Update dependencies (#298) Run tests #910: Commit 4eacb7d pushed by ml-evs
October 26, 2022 12:54 6m 39s master
October 26, 2022 12:54 6m 39s
Add additional labelling and colouring parameters to voltage and volu鈥 Run tests #902: Commit d588d8c pushed by ml-evs
September 13, 2022 02:10 7m 40s master
September 13, 2022 02:10 7m 40s
Add tests for energy density Run tests #900: Commit b6c23f8 pushed by ml-evs
September 12, 2022 22:54 9m 29s master
September 12, 2022 22:54 9m 29s
Add no-legend option for band gap summary case Run tests #895: Commit 0e55bf4 pushed by ml-evs
September 10, 2022 23:56 7m 41s master
September 10, 2022 23:56 7m 41s
Light refactorinng of embarassingly old res2dict (#291) Run tests #891: Commit 96ddfbe pushed by ml-evs
September 1, 2022 21:50 8m 7s master
September 1, 2022 21:50 8m 7s
Additional ternary hull plot tweaks (#289) Run tests #888: Commit 91e564f pushed by ml-evs
August 31, 2022 16:55 6m 32s master
August 31, 2022 16:55 6m 32s
Check GH actions versions with dependabot Run tests #871: Commit 748f10a pushed by ml-evs
August 30, 2022 14:28 7m 19s master
August 30, 2022 14:28 7m 19s
Added small test for structure comparison method Run tests #861: Commit 0640f15 pushed by ml-evs
August 30, 2022 12:59 6m 44s master
August 30, 2022 12:59 6m 44s
Pre-commit autoupdate Run tests #851: Commit cd83e15 pushed by ml-evs
August 23, 2022 15:48 4m 50s master
August 23, 2022 15:48 4m 50s
Fixed slurm launcher Run tests #838: Pull request #214 synchronize by dquigley533
June 8, 2022 17:47 6m 57s dquigley533:master
June 8, 2022 17:47 6m 57s
Tweak magres workflow: only run OptaDOS if odi file exists Run tests #834: Commit d660f54 pushed by ml-evs
May 24, 2022 20:46 5m 16s master
May 24, 2022 20:46 5m 16s
Optimize castep reader; break final param read loop early Run tests #828: Commit 26c7688 pushed by ml-evs
April 20, 2022 12:35 6m 45s master
April 20, 2022 12:35 6m 45s
Added visualisation notebook example Run tests #821: Commit 5fd0e0a pushed by ml-evs
March 29, 2022 21:42 8m 3s master
March 29, 2022 21:42 8m 3s
Made IUPAC ordered formulae the default and removed periodictable dep鈥 Run tests #816: Commit 55a071d pushed by ml-evs
March 29, 2022 21:08 9m 18s master
March 29, 2022 21:08 9m 18s
Use unicode formula in __str__ and fix docstring Run tests #811: Commit b29327f pushed by ml-evs
March 29, 2022 17:25 9m 58s master
March 29, 2022 17:25 9m 58s
Support for Python 3.10 (#251) Run tests #804: Commit 15ca677 pushed by ml-evs
March 26, 2022 14:43 7m 39s master
March 26, 2022 14:43 7m 39s