ChemPotPy, CHEMical library of POTential energy surfaces in PYthon

Aug. 30, 2023

Authors: Yinan Shu, Zoltan Varga, Dayou Zhang, Donald G. Truhlar University of Minnesota, Minnesota, United States

ChemPotPy is a library for analytic representation of single-state and multi-state potential energy surfaces and couplings.

All fortran source code are stored in folder chempotpy

How to install

• Create a conda virtual environment with gfortran and MKL:

   conda create --name chempotpy 
   conda activate chempotpy
   conda install python
   conda install mkl mkl-service
   conda install -c conda-forge gfortran
   pip install numpy
   pip install charset_normalizer
  

• Install stable release:

    pip install chempotpy
  

• The users may re-compile all .so modules for compatability reasons:

  get into the parent directory of chempotpy

    make all 
    make check
  

Compile Chempotpy subroutine

One can use the meta programming script to automatically generate a fortran subroutine.

create a conda vitural environment as suggested in How to install

get into the parent directory of chempotpy/chempotpy

   ./meta_chempotpy.script

The meta program will generate a fortran subroutine called chempotpy. One can interface this chempotpy subroutine with any dynamics code. Notice that the meta program will also generate sub programs for each surface that is located in chempotpy/chempotpy/system/lib/.

Citation

The following paper should be cited in publications utilizing the ChemPotPy library in addition to the original paper that publishes the potential energy surface subroutine:

Shu, Y.; Varga, Z.; Truhlar, D. G. "ChemPotPy: A Python Library for Analytic Representation of Potential Energy Surfaces and Diabatic Potential Energy Matrices" accepted by J. Phys. Chem. A

TO CONTRIBUTE YOUR POTENTIAL or report a bug

• Option 1 Send email to one of the maintainers:

  • Yinan Shu, [email protected]
  • Zoltan Varga, [email protected]
  • Dayou Zhang, [email protected]
  • Donald G. Truhlar, [email protected]

• Option 2 Submit tickets on the issues