PyAMFF is a set of tools for fitting and using atomistic machine learning potentials.
Webpage: https://pyamff.gitlab.io/pyamff/index.html
Using git with ssh:
$ git clone git@gitlab.com:pyamff/pyamff.git
Using git with HTML:
$ git clone https://gitlab.com/pyamff/pyamff.git
To build fortran modules:
$ cd pyamff/pyamff/
$ make
To build the PyAMFF potential for EON:
$ cd pyamff/pyamff/
$ make EON=1
Once you have compiled the library, copy libAMFF.a to the eon/client/potentials/PyAMFF directory.
The eon client can be built in eon/client/ using
$ make PYAMFF_POT=1
$ cp eonclient ../bin/
*Any PyAMFF generated potentials can then be run in eon by setting the potential flag in the EON config.ini file as
potential = pyamff
Make sure to add /path/to/pyamff/bin to your $PATH and /path/to/pyamff/ to your $PYTHONPATH
Note
After installation, you can go to /pyammf/tests/ and run run_tests.sh to make sure the build was successful
Henkelman Group (UT Austin)