Merge requests · materials-modeling / calorine

Merge trains

Draft: Updated NEP_CPU to allow higher l_max

!169 · created Oct 19, 2024 by Paul Erhart
Feature
- Closed
- 4
updated Oct 21, 2024
pin ase version

!158 · created Jun 04, 2024 by Eric Lindgren
- Closed
- 1
updated Jun 04, 2024
Descriptor gradient 2 of 3 checklist items completed

!113 · created May 03, 2023 by Nicklas Österbacka
- Closed
- 45
updated Nov 13, 2023
move scp tutorial from old MR

!101 · created Mar 31, 2023 by Erik Fransson
- Closed
- 6
updated Oct 18, 2023
Draft: Support for rotational sum rules

!125 · created Jul 11, 2023 by Paul Erhart
Feature
- Closed
- 4
updated Aug 18, 2023
GPUMD 3.7 compatibility

!115 · created May 05, 2023 by Nicklas Österbacka
- Closed
updated May 05, 2023
Improve clarity and code formatting

!102 · created Apr 01, 2023 by Eric Lindgren
- Closed
updated Apr 18, 2023
Draft: Gpumd v3.4

!52 · created Sep 16, 2022 by Eric Lindgren
- Closed
- 22
updated Oct 11, 2022
Fixed the order of the off-diagonal components of the stress tensor written in setup_training

!61 · created Oct 11, 2022 by Paul Erhart
- Closed
updated Oct 11, 2022
Add readme for setting up gitlab-runner

!49 · created Sep 02, 2022 by Eric Lindgren
CI
- Closed
- 3
updated Sep 07, 2022
DRAFT: neighbor command not used in v3.3

!24 · created May 17, 2022 by Erik Fransson
- Closed
- 4
updated May 19, 2022
added function to write gpumd xyz.in

!1 · created May 12, 2021 by Fredrik Eriksson
- Closed
- 1
updated Jan 22, 2022
Draft: Resolve "BUG: Reading of FCP file does not work if the path in run.in is absolut"

!2 · created Aug 23, 2021 by Joakim Brorsson
Bug Doing
- Closed
updated Aug 23, 2021