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dftbplus / skprogs

Basic programs for generating Slater-Koster files for the DFTB-method
GNU Lesser General Public License v3.0
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Installation with conda #1

Closed awvwgk closed 1 year ago

awvwgk commented 3 years ago

Just a few notes on what I found out while working with conda on this, installing dependencies and building is quite straight-forward with the currently available libxc package on conda-forge (if the version is selected correctly):

mamba create -n libxc-4 'libxc=4.*' -c conda-forge
mamba activate libxc-4
export PKG_CONFIG_PATH=$CONDA_PREFIX/lib/pkgconfig/:$PKG_CONFIG_PATH
cmake -B _build -G Ninja
ninja -C _build

There is another potentially compatible version of libxc in the psi4 channel, which provides the CMake module files, but no Fortran interface.

hsulab commented 3 years ago

The conda libxc seems to be built on gcc-9.3.0. Therefore, skprogs must be compiled with the gcc compiler while yielding few warnings like Warning: Fortran 2018 deleted feature: DO termination statement which is not END DO or CONTINUE with label 38 at (1) and Warning: Extension: Unary operator following arithmetic operator (use parentheses) at (1).