main¶
Add default parameter:
vasp_bash_path
high_throughput_dft_calculation.py#L71; default_parameters.py#L242.Modify
run_vasp()
function: high_throughput_lib.py#L124-L149.Add transfer learning: default_parameters.py#L97. agat/model/fit.py#L169-L174
Add split graphs: agat/data/build_dataset.py#L795-L824
v8.0.0¶
Convert TensorFlow to PyTorch backend.
Updata docs.
v7.14.0¶
Add API for controling HP DFT calculation. agat/default_parameters.py
Add
mask_reversed_magnetic_moments
in agat/default_parameters.py and agat/data/data.pyModify agat/data/data.py:
Include stress in the graph: agat/data/data.py#L273-L275, agat/data/data.py#L350-L352.
Update method of parsing the vasp data: agat/data/data.py#L610, agat/data/data.py#L625-L656, agat/data/data.py#L661-L675.
Update docs.
v7.13.4¶
Shift atomic positions before fix bottom atoms: agat/app/cata/high_throughput_predict.py#L225-L227
Add
default_hp_dft_config
to agat/default_parameters.py#L139-L246.Upgrade docs.
v7.13.3¶
Using self-defined tf-based functions to calculate Pearson r: agat/lib/GatLib.py#L248-L259
This self-defined function can handle
ValueError: array must not contain infs or NaNs
.Fix a bug: bug
Clip optimizer grads: clipnorm=1.0
v7.13.2¶
Fix bugs in high-throughput predict:
Deprecate redundant training configurations:
train_energy_model
: agat/model/ModelFit.py and agat/model/ModelFit.pytrain_force_model
: agat/model/ModelFit.py and agat/model/ModelFit.pynew_energy_train
new_force_train
load_graphs_on_gpu
v7.13.1¶
Fix a bug here: agat/model/ModelFit.py
Load well-trained models: agat/model/GatEnergyModel.py and agat/model/GatForceModel.py
Test with best model after training. agat/model/ModelFit.py and agat/model/ModelFit.py.
v7.13¶
Raise exception if error occurs when parsing OUTCAR file. agat/data/data.py
Remove
os
from the root name space. agat/init.pyFix a bug when build graphs. See agat/data/data.py and agat/data/data.py. Specifically, one needs to cast
tf.tensor
asnp.array
before building graph properties with a very large tensor. agat/data/data.py.Debug at these lines of agat/data/data.py: L553 and L585-L588.
v7.12.2¶
Using relative import. For example: agat/init.py
Update documentations.
Import useful objects only. For example: agat/app__init__.py
Return test MAE after training. agat/model/ModelFit.py and agat/model/ModelFit.py
v7.12.1¶
Import
pymatgen
module when necessary. See agat/data/AtomicFeatures.py. This feature was changed back.Specify device when building graphs. See agat/app/GatApp.py, agat/data/data.py
Add default gpu specification when building database. agat/default_parameters.py
Attache distributions at dist.
v7.12¶
Release pip wheel.
Simplify packages. See v1.0.0 for more details of the first release.
v1.0.0
¶
First release to reproduce results and support conclusions of Design High-Entropy Electrocatalyst via Interpretable Deep Graph Attention Learning.