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
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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
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/.
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
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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]
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Option 2 Submit tickets on the issues