Merge requests · materials-modeling / calorine

Merge trains

Added simple tutorial on training a NEP

!134 · created Nov 06, 2023 by Erik Fransson 2.1
Documentation
- Merged
- 27
- 1
updated Dec 27, 2023
Added function for reading run.in files

!130 · created Sep 14, 2023 by Paul Erhart 2.1
Feature
- Merged
- 17
updated Dec 27, 2023
Add function for parsing Monte Carlo output

!136 · created Dec 25, 2023 by Paul Erhart 2.1
Feature
updated Dec 27, 2023
Release 2.0

!131 · created Sep 15, 2023 by Paul Erhart 2.0
updated Sep 15, 2023
Fixed compatibility with GPUMD 3.8 syntax

!122 · created Jun 14, 2023 by Nicklas Österbacka 2.0
- Merged
- 5
- 1
updated Sep 14, 2023
Type and species checks

!129 · created Sep 12, 2023 by Eric Lindgren 2.0
- Merged
- 67
- 1
updated Sep 14, 2023
added lbfgs minimizer to relax_structures

!128 · created Aug 29, 2023 by Erik Fransson
- Merged
- 1
updated Sep 02, 2023
Add k-fold data splitting via scikit learn

!127 · created Aug 07, 2023 by Eric Lindgren
- Merged
- 5
updated Aug 28, 2023
Catch error when train.xyz/test.xyz are missing

!126 · created Aug 07, 2023 by Paul Erhart
- Merged
- 2
updated Aug 18, 2023
Fixed virial parsing from nep-3.6

!119 · created May 16, 2023 by Paul Erhart
Bug
- Merged
- 3
updated Jun 20, 2023
Use pyproject.toml to install pybind11

!123 · created Jun 19, 2023 by Eric Lindgren
Bug CI
- Merged
- 1
- 1
- Approved
updated Jun 19, 2023
Second order central difference

!121 · created May 26, 2023 by Eric Lindgren
- Merged
- 7
updated Jun 09, 2023
Added functionality for parsing of diple/polarizability data

!120 · created May 24, 2023 by Petter Rosander
- Merged
- 12
updated May 26, 2023
Fixed GPUMD 3.6 compatibility

!116 · created May 05, 2023 by Nicklas Österbacka
- Merged
- 6
- 2
updated May 16, 2023
Added badge for zenodo to show on GL landing page

!118 · created May 10, 2023 by Paul Erhart
updated May 10, 2023
Incremented to version 1.7

!117 · created May 10, 2023 by Paul Erhart
updated May 10, 2023
Compute gradients in CPUNEP 7 of 7 checklist items completed

!107 · created Apr 18, 2023 by Eric Lindgren
- Merged
- 25
updated May 05, 2023
Standardized flake8 handling of quotes

!114 · created May 05, 2023 by Paul Erhart
CI Code Quality
updated May 05, 2023
Tutorial on BTE calculations via phono3py

!106 · created Apr 15, 2023 by Erik Fransson
- Merged
- 1
updated May 05, 2023
Reorder reshape in get_latent_space to give correct latent space representations

!112 · created May 02, 2023 by Eric Lindgren
- Merged
- 1
updated May 02, 2023