diff --git a/src/MLIAP/README b/src/MLIAP/README index 21c34ade5c..9179d9d02f 100644 --- a/src/MLIAP/README +++ b/src/MLIAP/README @@ -29,10 +29,13 @@ To see how this command can be used within a Python workflow to train machine-learning interatomic 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) -provides a coupling to PyTorch energy models. This should be automatically +The *mliappy* energy model requires that the MLIAP package +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 enforced during CMake configuration by setting the variable MLIAP_ENABLE_PYTHON=yes or for conventional build by adding -DMLIAP_PYTHON