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Commits on Source 38
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Paul Erhart authored
Remove rogue print stataement See merge request !201
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Paul Erhart authored
Remove type keyword which is not supported in python <3.12 See merge request !203
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Paul Erhart authored
faq page See merge request materials-modeling/calorine!204
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Eric Lindgren authored
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Eric Lindgren authored
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Paul Erhart authored
update GPUNEP docs Closes #123 See merge request !205
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Paul Erhart authored
rename load_restart to read_restart Closes #122 See merge request !206
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Paul Erhart authored
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Paul Erhart authored
Updated settings for grid See merge request !208
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Paul Erhart authored
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Paul Erhart authored
Fixed failing notebooks Closes #120 See merge request !202
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Paul Erhart authored
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Paul Erhart authored
Support for loading charge NEP models See merge request !207
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Eric Lindgren authored
Removed unneccessary ValueError when dump_thermo keyword is missing See merge request !211
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Eric Lindgren authored
Upgraded analysis functionality to handle qNEP models See merge request !212
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Eric Lindgren authored
Fixed parsing of msd.out files with multiple groups See merge request !209
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Paul Erhart authored
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Paul Erhart authored
Added function for computing the information entropy of a set of descriptors See merge request !210
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Eric Lindgren authored
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Eric Lindgren authored
Clean up entropy tutorial See merge request !213
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Eric Lindgren authored
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Eric Lindgren authored
Bump GPUMD version in tests See merge request materials-modeling/calorine!216
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Eric Lindgren authored
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Eric Lindgren authored
remove posix-only header for better compatibility with other platforms See merge request !215
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Paul Erhart authored
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Paul Erhart authored
Fix reading of qnep loss files See merge request !217
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Paul Erhart authored
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Paul Erhart authored
Add qNEP support in CPUNEP See merge request !214
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Paul Erhart authored
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Paul Erhart authored
Release 3.3 See merge request !219
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Paul Erhart authored
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Paul Erhart authored
Update license information in pyproject.toml See merge request !221