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Vibrational configuration interaction code for simulating infrared spectra
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dlc62/pyvci
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Dependencies: - Python3.0+ (recommended: Python3.5+) - Cython0.21+ (recommended: Cython0.21) - Numpy1.8.0+ (recommended: Numpy1.8.0) - Scipy0.31.2+ (recommended: Scipy0.16) Optional: - GAMESS (for generating force fields by numerical differentiation) PyVCI has not been developed or tested for ARM processors (M1/M2 chips). To install PyVCI on newer Macs, a virtual conda environment may be set up to emulate intel chips and provide access to earlier python versions: CONDA_SUBDIR=osx-64 conda create -n rosetta python=3.5 conda activate rosetta python -c "import platform;print(platform.machine())" conda config --env --set subdir osx-64 # make sure that conda commands in this environment use intel packages
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