Merge requests · materials-modeling / calorine

Merge trains

nb typo

!174 · created Nov 08, 2024 by Erik Fransson
- Merged
- 1
updated Nov 08, 2024
Ase v3.23 6 of 6 checklist items completed

!167 · created Oct 18, 2024 by Eric Lindgren 3.0
Maintenance Refactor
- Merged
- 4
updated Oct 28, 2024
Bumped version to 3.0

!172 · created Oct 25, 2024 by Paul Erhart 3.0
updated Oct 25, 2024
Resolve "Add "getting started" page"

!171 · created Oct 25, 2024 by Eric Lindgren 3.0
Documentation
- Merged
- 3
- 1
updated Oct 25, 2024
Fix GPU visibility for GPUMD

!145 · created Feb 15, 2024 by Eric Lindgren 3.0
Feature Suggestion
- Merged
- 7
updated Oct 25, 2024
Added option to set target pressure to relax_structure function 3 of 3 checklist items completed

!168 · created Oct 19, 2024 by Paul Erhart
- Merged
- 4
updated Oct 25, 2024
Polarizability gradient

!157 · created Jun 03, 2024 by Eric Lindgren
- Merged
- 26
- Approved
updated Oct 25, 2024
Switched from constraints to filter for relaxation with fixed cell or volume

!164 · created Jul 26, 2024 by Paul Erhart 3.0
- Merged
- 2
updated Oct 24, 2024
Upgrade to gpumd v3.9.5

!170 · created Oct 19, 2024 by Paul Erhart
- Merged
- 28
updated Oct 23, 2024
Make NEP training tutorial runnable in CI 3 of 3 checklist items completed

!138 · created Dec 25, 2023 by Paul Erhart
CI
- Merged
- 2
updated Oct 21, 2024
Added nep execution test

!81 · created Feb 01, 2023 by Paul Erhart
Tests
- Merged
- 5
updated Oct 18, 2024
Added function for parsing thermodynamic data

!161 · created Jun 27, 2024 by Paul Erhart
- Merged
- 5
- 1
updated Oct 17, 2024
Make sure the masses intended by the user are forwarded to phonopy

!166 · created Aug 24, 2024 by Paul Erhart
- Merged
- 1
updated Sep 18, 2024
Release 2.3.1

!165 · created Jul 26, 2024 by Paul Erhart
Release
updated Jul 26, 2024
remove -shared compilation option; seems to cause issues on Mac and might not be needed

!163 · created Jul 17, 2024 by Eric Lindgren
- Merged
- 1
updated Jul 17, 2024
Fixed formatting of reference list in free energy tutorial

!162 · created Jun 27, 2024 by Paul Erhart
Documentation
updated Jun 27, 2024
Tutorial on free energy calculations

!160 · created Jun 24, 2024 by Erik Fransson
- Merged
- 2
updated Jun 25, 2024
Release 2.3

!159 · created Jun 10, 2024 by Paul Erhart 2.3
updated Jun 10, 2024
kfold with enforced fix

!156 · created Jun 03, 2024 by Erik Fransson
- Merged
- 3
updated Jun 04, 2024
fix phonopy kwargs

!155 · created May 30, 2024 by Erik Fransson
- Merged
- 4
updated May 30, 2024