diff --git a/alignn/__init__.py b/alignn/__init__.py index 7d8d745..7e471e3 100644 --- a/alignn/__init__.py +++ b/alignn/__init__.py @@ -1,3 +1,3 @@ """Version number.""" -__version__ = "2024.8.27" +__version__ = "2024.8.30" diff --git a/alignn/ff/ff.py b/alignn/ff/ff.py index 8fc3571..aa07b0f 100644 --- a/alignn/ff/ff.py +++ b/alignn/ff/ff.py @@ -54,9 +54,9 @@ from gpaw import GPAW, PW except Exception: pass -plt.switch_backend("agg") +# plt.switch_backend("agg") -# Cite: https://doi.org/10.1039/D2DD00096B +# Reference: https://doi.org/10.1039/D2DD00096B def get_all_models(): @@ -126,8 +126,8 @@ def get_figshare_model_ff( def default_path(): """Get default model path.""" - dpath = get_figshare_model_ff(model_name="v8.29.2024_dft_3d") - # dpath = get_figshare_model_ff(model_name="v5.27.2024") + dpath = get_figshare_model_ff(model_name="v5.27.2024") + # dpath = get_figshare_model_ff(model_name="v8.29.2024_dft_3d") # dpath = get_figshare_model_ff(model_name="alignnff_wt10") # dpath = get_figshare_model_ff(model_name="alignnff_fmult") # print("model_path", dpath) diff --git a/setup.py b/setup.py index 8da80fa..f469900 100644 --- a/setup.py +++ b/setup.py @@ -10,33 +10,30 @@ setuptools.setup( name="alignn", - version="2024.8.27", + version="2024.8.30", author="Kamal Choudhary, Brian DeCost", author_email="kamal.choudhary@nist.gov", description="alignn", install_requires=[ - "numpy>=1.19.5,<2.0.0", - "scipy>=1.6.1", - "jarvis-tools>=2021.07.19", - "torch>=2.0.0", - "mpmath<=1.3.0", - "dgl>=0.6.0", - "spglib>=2.0.2", - "scikit-learn>=0.22.2", - "matplotlib>=3.4.1", - "tqdm>=4.60.0", - "pandas>=1.2.3", - "pydantic>=1.8.1", - "pydantic-settings", - "flake8>=3.9.1", - "pycodestyle>=2.7.0", - "pydocstyle>=6.0.0", - "pyparsing>=2.2.1,<3", - "ase", - "lmdb", - # "pytorch-ignite>=0.5.0.dev20221024", - # "accelerate>=0.20.3", - # "dgl-cu101>=0.6.0", + # "numpy>=1.19.5,<2.0.0", + # "scipy>=1.6.1", + # "jarvis-tools>=2021.07.19", + # "torch>=2.0.0", + # "mpmath<=1.3.0", + # "dgl>=0.6.0", + # "spglib>=2.0.2", + # "scikit-learn>=0.22.2", + # "matplotlib>=3.4.1", + # "tqdm>=4.60.0", + # "pandas>=1.2.3", + # "pydantic>=1.8.1", + # "pydantic-settings", + # "flake8>=3.9.1", + # "pycodestyle>=2.7.0", + # "pydocstyle>=6.0.0", + # "pyparsing>=2.2.1,<3", + # "ase", + # "lmdb", ], scripts=[ "alignn/pretrained.py",