Loading
Commits on Source 38
-
Eric Lindgren authored
-
Eric Lindgren authored
Merge branch '131-inconsistent-temperatures-kinetic-energies-between-ase-atoms-and-thermo-out-file' into 'master' Resolve "Inconsistent temperatures/kinetic energies between ASE atoms and thermo.out file" Closes #131 See merge request !223
-
-
Paul Erhart authored
Resolve "Add support for charges for GPUNEP" Closes #128 and #115 See merge request !224
-
Eric Lindgren authored
-
Eric Lindgren authored
Resolve "Bump GPUMD to v4.8 in CI" Closes #132 See merge request !226
-
-
Paul Erhart authored
remove old theme and pin sphinxcontrib to avoid PIP solver failure See merge request !218
-
-
Paul Erhart authored
Add wrapper function for setting up finetuning Closes #112 See merge request !225
-
-
Paul Erhart authored
Resolve "Add tutorial on TNEP" Closes #116 See merge request !227
-
Eric Lindgren authored
-
Eric Lindgren authored
actually add the tnep tutorial to the docs See merge request !228
-
Paul Erhart authored
-
Paul Erhart authored
Add per-atom information in read_structures See merge request !220
-
Paul Erhart authored
-
Eric Lindgren authored
Integrate reading/writing restart files with reading/writing nep.txt files See merge request !231
-
Paul Erhart authored
-
Paul Erhart authored
Fix BEC NaN handling for structures without target data in read_structures See merge request !234
-
Paul Erhart authored
-
Paul Erhart authored
Fixed handling of string values in write_nepfile See merge request !236
-
-
Eric Lindgren authored
Support higher-body descriptors and extended l_max format See merge request !233
-
Paul Erhart authored
-
Paul Erhart authored
Fixed bug related to selection keyword argument in get_parity_data See merge request !237
-
Paul Erhart authored
-
Paul Erhart authored
Support for model architecture manipulation See merge request !235
-
Paul Erhart authored
-
Paul Erhart authored
Fix handling of errors with newer spglib version See merge request !240
-
-
Paul Erhart authored
Added functionality for analyzing dielectric function See merge request !232
-
Paul Erhart authored
-
Paul Erhart authored
Add IR and Raman spectrum functionality See merge request !238
-
Eric Lindgren authored
-
Eric Lindgren authored
GPUMD v5.5 in CI and fix scheduled pipeline See merge request !239
-
Paul Erhart authored
-
Paul Erhart authored
Bumped version to 3.4 See merge request !241