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0.6.1 Release #442

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merged 32 commits into from
Jul 9, 2024
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8058ad8
use index_select
Linux-cpp-lisp May 11, 2024
be22479
Avoid unnecessary e3nn-related JIT warning
kavanase Jun 9, 2024
c3ac2e9
Cartesian tensors and entry point extension registration
cw-tan Jun 21, 2024
e625e12
Vesin neighborlist support
cw-tan Jun 21, 2024
0a03b0b
Only attempt restart when `trainer.pth` present, not if folder exists…
kavanase Jun 22, 2024
4c5cd25
Likely resolve #431
Linux-cpp-lisp Jun 22, 2024
c32efee
Update `pre-commit` config, `flake8` no longer on gitlab
kavanase Jun 24, 2024
b27ec10
Allow `n_train` and `n_val` to be set as percentages, and add tests
kavanase Jun 24, 2024
3021d4e
Pre-commit formatting
kavanase Jun 24, 2024
5c22f4a
Add example percentage setting to `full.yaml`
kavanase Jun 24, 2024
db2c2e7
Update changelog
kavanase Jun 24, 2024
950b576
Update nequip/train/trainer.py
kavanase Jun 27, 2024
f05b395
Alby review
kavanase Jun 27, 2024
b591aa2
Merge remote-tracking branch 'origin/main'
kavanase Jun 27, 2024
7e1ff56
Revert "Avoid unnecessary e3nn-related JIT warning" (be22479f), fixed…
kavanase Jun 27, 2024
e1d421d
Merge branch 'develop' into main
kavanase Jun 27, 2024
1177cfd
Update `lint.yaml` to latest versions
kavanase Jun 27, 2024
b7924d5
Merge remote-tracking branch 'origin/main'
kavanase Jun 27, 2024
5db1bd7
fix version check
Linux-cpp-lisp Jun 29, 2024
8d5179e
Fix performance warning
Linux-cpp-lisp Jun 29, 2024
ee03f0c
fewer spurious failures
Linux-cpp-lisp Jul 1, 2024
0eabec7
take FLOAT_TOLERANCE from nequip, not e3nn
Linux-cpp-lisp Jul 1, 2024
a465026
relax tolerance for F64
Linux-cpp-lisp Jul 1, 2024
94979e8
Clear previous run folder and warn if no model present
kavanase Jul 2, 2024
3e0009d
Update nequip/train/trainer.py
kavanase Jul 2, 2024
4de79c3
Check n_train/n_val are at least 1 and add error if not
kavanase Jul 2, 2024
e6b53e4
Merge remote-tracking branch 'origin/main'
kavanase Jul 2, 2024
27dcae0
Update trainer tests; don't duplicate trainer setup, and also test so…
kavanase Jul 2, 2024
2cdd8c5
Merge pull request #438 from kavanase/main
Linux-cpp-lisp Jul 2, 2024
b73bf6f
prepare for 0.6.1 release
cw-tan Jul 9, 2024
feff269
fix torch-numpy dependency in github workflows
cw-tan Jul 9, 2024
69385ab
Update github workflows
cw-tan Jul 9, 2024
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1 change: 1 addition & 0 deletions .github/workflows/tests.yml
Original file line number Diff line number Diff line change
Expand Up @@ -31,6 +31,7 @@ jobs:
run: |
python -m pip install --upgrade pip
pip install setuptools wheel
if [ ${TORCH} == 1.13.1 ]; then pip install numpy==1.26.4; fi # older torch versions fail with numpy 2
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pip install torch==${TORCH} -f https://download.pytorch.org/whl/cpu/torch_stable.html
pip install h5py scikit-learn # install packages that aren't required dependencies but that the tests do need
pip install --upgrade-strategy only-if-needed .
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