- 26 Jan, 2021 3 commits
-
-
Ask Hjorth Larsen authored
web page: fix bad rst preventing display of list of projects; fix error in release notes See merge request !2271
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
- 24 Jan, 2021 7 commits
-
-
Ask Hjorth Larsen authored
Update webpage for 3.21.1 See merge request !2269
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
Fix CIF bugs for atoms with funny cell/pbc Closes #438 See merge request !2265
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
TST: Test Vasp command generator See merge request !2268
-
Alexander Tygesen authored
-
- 20 Jan, 2021 6 commits
-
-
Ask Hjorth Larsen authored
Bring FHI-Aims testing (partially) up to date See merge request !2261
-
Ask Hjorth Larsen authored
make vasp read more carefulyl in where it looks for POTCAR, OUTCAR corresponding to POSCAR See merge request ase/ase!2242
-
Ask Hjorth Larsen authored
Easier socketio clients from Python See merge request !2224
-
Noam Bernstein authored
-
Ask Hjorth Larsen authored
Update releasenotes.rst with changes in ForceQMMM calculator. See merge request !2264
-
Ask Hjorth Larsen authored
Update vibrations.py See merge request !2263
-
- 19 Jan, 2021 6 commits
-
-
Ask Hjorth Larsen authored
when writing CIF and we have less than 3 cell vectors, issue a warning and discard all cell/pbc information. Add tests for the expected effects of CIF roundtrips with different cell/pbc cases
-
Petr Grigorev authored
-
Shenjun Zha authored
_write_json doesn't exist, it should be _write_jmol
-
Noam Bernstein authored
Get rid of unnecessary test of filename when guessing vasp atom types, and replace assert with more informative exception
-
Ask Hjorth Larsen authored
BUG: Vasp calculator had old Vasp2 name See merge request !2262
-
Alexander Tygesen authored
-
- 18 Jan, 2021 18 commits
-
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
crank down cost of test; remove the cli calculator test. If we want cli calculator tests, we should parametrize a single test.
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Noam Bernstein authored
-
Ask Hjorth Larsen authored
Include more modules in coverage listing See merge request !2259
-
Ask Hjorth Larsen authored
Various minor fixes See merge request !2258
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
ForceQMMM See merge request !2144
-
Ask Hjorth Larsen authored
preconditioned NEB and string methods See merge request ase/ase!2073
-
Ask Hjorth Larsen authored
Update version numbers for ase-3.21.0 See merge request !2257
-