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CederGroupHub
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chgnet
Pretrained universal neural network potential for charge-informed atomistic modeling https://chgnet.lbl.gov
https://doi.org/10.1038/s42256-023-00716-3
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FIXED MEMORY LEAK in fast graph converter. Also cleaned up unneeded code.
#44
AegisIK
closed
1 year ago
0
Fix `ruff` `PERF203` + `PERF401` violations
#43
janosh
closed
1 year ago
1
More descriptive names for single-letter variables
#42
janosh
closed
1 year ago
2
Fix `ValueError: ndarray is not C-contiguous` CI errors
#41
janosh
closed
1 year ago
0
2.4x avg speedup on PMG struct to CHGNET graph conversion
#40
AegisIK
closed
1 year ago
0
API Docs
#39
janosh
closed
1 year ago
0
Failed to use cuda
#38
M9JS
closed
1 year ago
7
Drop `jupyter-dash` and update CTK relax viewer
#37
janosh
closed
1 year ago
0
Use PyPI trusted publishing in CI `release` job
#36
janosh
closed
1 year ago
0
CHGNet fails for isolated atoms
#35
mhellstr
closed
1 year ago
5
ASE calculate() method should have properties and system_changes arguments
#34
mhellstr
closed
1 year ago
3
Fix arg-type annotations missing `None`
#33
janosh
closed
1 year ago
0
unexpected relaxation steps
#32
Tinaatucsd
closed
1 year ago
5
More `ruff`
#31
janosh
closed
1 year ago
0
Unused `get_loader()`
#30
janosh
closed
1 year ago
1
Publish to PyPI
#29
janosh
closed
1 year ago
0
coverage reporting
#28
lbluque
closed
1 year ago
1
Notebook tweaks
#27
janosh
closed
1 year ago
0
Fix markdown formatting in `examples/fine_tuning.ipynb`
#26
janosh
closed
1 year ago
0
Coverage
#25
janosh
closed
1 year ago
1
Add `tests/test_converter.py`
#24
janosh
closed
1 year ago
0
Add `tests/test_encoders.py`
#23
janosh
closed
1 year ago
0
Use `urllib` to read example structure from GitHub raw URL if local file not found
#22
janosh
closed
1 year ago
0
Fix typo in filename `tests/test_(crytalgraph -> crystal_graph).py`
#21
janosh
closed
1 year ago
1
Add cell that installs CHGNet on Colab to example notebooks
#20
janosh
closed
1 year ago
0
Add readme table with "Open in Colab" badges for example notebooks
#19
janosh
closed
1 year ago
0
Fix `use_device` not set correctly
#18
janosh
closed
1 year ago
0
StructureData types and docs
#17
janosh
closed
1 year ago
0
Plot force in Crystal Toolkit relaxation viewer
#16
janosh
closed
1 year ago
0
Relax viewer show dft energy
#15
janosh
closed
1 year ago
0
Crystaltoolkit Relaxation Viewer
#14
janosh
closed
1 year ago
1
Add `test_graph.py`
#13
janosh
closed
1 year ago
0
cleanup graph classes
#12
lbluque
closed
1 year ago
0
Add test for `predict_structure()`
#11
janosh
closed
1 year ago
0
Confusion about the version of numpy
#10
M9JS
closed
1 year ago
2
Test CHGNet keyword combinations
#9
janosh
closed
1 year ago
0
Packaging with pyproject.toml only
#8
lbluque
closed
1 year ago
3
Use future type annotations
#7
janosh
closed
1 year ago
1
Refactor package setup
#6
janosh
closed
1 year ago
0
Style, docstring and minor edits
#5
lbluque
closed
1 year ago
0
Tests
#4
janosh
closed
1 year ago
0
Report CHGNet device
#3
janosh
closed
1 year ago
0
ruff + pre-commit
#2
janosh
closed
1 year ago
0
Add kwarg on_isolated_atoms: ignore | warn | error = error to CrystalGraphConverter.forward()
#1
janosh
closed
1 year ago
0
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