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iRASPA / RASPA2

Classical molecular simulation code
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Python interface `RASPA2.run()` fails for `v2.0.38` #9

Closed neumannrf closed 3 years ago

neumannrf commented 4 years ago

In a Fedora 32 machine, I executed the commands below to install RASPA2 version 2.0.38.

$ dnf install -y automake blas-devel diffutils fftw-devel file gcc-c++ lapack-devel libtool make python3-devel which
$ pip install .

Then I ran

$ python3 -c "import RASPA2; RASPA2.run('Cu-BTC', 'CO2')"

and got

$ ERROR in cif-file: no proper space group definition found

Yet, when I run simulation simulation.input by passing this input file that uses the same Cu-BTC framework CIF file, the simulation works fine.

dubbelda commented 3 years ago

The python-part is added by 'numat' (https://github.com/numat/RASPA2).