- 25 Jan, 2023 1 commit
-
-
Ask Hjorth Larsen authored
Correct K-point and eigenvalue parsing See merge request !2825
-
- 17 Jan, 2023 1 commit
-
-
Ask Hjorth Larsen authored
CLI compatibility fix for matplotlib 3.6 Closes #1177 See merge request !2826
-
- 16 Jan, 2023 1 commit
-
-
Ask Hjorth Larsen authored
-
- 12 Jan, 2023 6 commits
-
-
Thomas Purcell authored
-
Thomas Purcell authored
-
Ask Hjorth Larsen authored
Various fixes of "web app" code See merge request !2823
-
Thomas Purcell authored
Something changed in the io files in aims where it was finding VBM and CBM data instead of eigenvalue data
-
Ask Hjorth Larsen authored
ENH: Speed up get_homo_lumo method See merge request !2824
-
Benjamin Heckscher Sjølin authored
Loop over the available spins instead of all the k-points.
-
- 11 Jan, 2023 3 commits
-
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
refrain from routing "/" when defining webapp such that other (horribly written and unreliable) software can do so. Stop using the global app in the tests
-
- 15 Dec, 2022 3 commits
-
-
Ask Hjorth Larsen authored
BUG: Dftb result reading fix See merge request !2819
-
Michael Walter authored
-
Michael Walter authored
-
- 14 Dec, 2022 4 commits
-
-
Ask Hjorth Larsen authored
Fix deprecation warning in tests See merge request !2818
-
Ask Hjorth Larsen authored
-
Ask Hjorth Larsen authored
Add monkhorst pack method, which utilizes an actual physical metric See merge request !2811
-
Mikael Kuisma authored
-
- 13 Dec, 2022 2 commits
-
-
Ask Hjorth Larsen authored
Throw an error when aims calculations failed in the preamble See merge request !2812
-
Ask Hjorth Larsen authored
Add socketio_argv functions to AimsProfile See merge request !2817
-
- 12 Dec, 2022 3 commits
-
-
Thomas Purcell authored
-
Thomas Purcell authored
This is done so it can be used with the socket
-
Thomas Purcell authored
Use ParseError not ValueError Use pytest.raises Reduce file size for failed aims.out file
-
- 10 Dec, 2022 7 commits
-
-
Mikael Kuisma authored
-
Mikael Kuisma authored
Make the internal function safer by not requiring cell uncompletion, but provide pbc directly instead.
-
Mikael Kuisma authored
-
Mikael Kuisma authored
-
Mikael Kuisma authored
-
Mikael Kuisma authored
-
Mikael Kuisma authored
-
- 09 Dec, 2022 2 commits
-
-
Ask Hjorth Larsen authored
Gulp library in input file See merge request !2815
-
-
- 06 Dec, 2022 7 commits
-
-
Ask Hjorth Larsen authored
Pass os.environ to terminal calls to prevent MPI failures See merge request !2813
-
Anubhab Haldar authored
-
Thomas Purcell authored
polarization to preamble_fail file name fix
-
Thomas Purcell authored
-
Thomas Purcell authored
-
Thomas Purcell authored
See if ValueError is properly raised
-
Thomas Purcell authored
Make it clear what happened
-