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Tried to distinguish MLIAP package with Python support from PYTHON package

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Aidan Thompson
2020-12-09 17:38:31 -07:00
parent 8f10691ae6
commit bf0acf9581
1 changed files with 6 additions and 3 deletions
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src/MLIAP/README
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@ -29,10 +29,13 @@ To see how this command
can be used within a Python workflow to train machine-learning interatomic can be used within a Python workflow to train machine-learning interatomic
potentials, see the examples in FitSNAP https://github.com/FitSNAP/FitSNAP>. potentials, see the examples in FitSNAP https://github.com/FitSNAP/FitSNAP>.
*Additional instructions for compiling PyTorch energy models* *Additional instructions for building MLIAP with Python support enabled*
The *MLIAPPY* extension written by Nick Lubbers (LANL) The *mliappy* energy model requires that the MLIAP package
provides a coupling to PyTorch energy models. This should be automatically be compiled with Python support enabled.
This extension written by Nick Lubbers (LANL)
provides a coupling to PyTorch and other Python modules.
This should be automatically
enabled by default if the prerequisite software is installed. It can be enabled by default if the prerequisite software is installed. It can be
enforced during CMake configuration by setting the variable enforced during CMake configuration by setting the variable
MLIAP_ENABLE_PYTHON=yes or for conventional build by adding -DMLIAP_PYTHON MLIAP_ENABLE_PYTHON=yes or for conventional build by adding -DMLIAP_PYTHON