Currently, we have many different forcefield packages that we install at the same time. Strictly, this is not necessary if we carefully check installed packages during runtime.
I.e., one could only install GAP and MACE within a single installation or even GAP only. This would make our software more flexible.
I will try to rework our àutoplex.fitting.common.utils.py module to consider this, as part of #470
Currently, we have many different forcefield packages that we install at the same time. Strictly, this is not necessary if we carefully check installed packages during runtime.
I.e., one could only install GAP and MACE within a single installation or even GAP only. This would make our software more flexible.
I will try to rework our
àutoplex.fitting.common.utils.pymodule to consider this, as part of #470