Gnina installation on HPC

[maciejwisniewski-drugdiscovery]

Issue summary

Hi, I'am trying to install gnina on HPC and i occured following problem during cmake/make step. I installed obabel elsewhere due to lack of root access on the cluster an I think that's the main problem, but i have no idea how to handle it.

Steps to reproduce

git clone https://github.com/openbabel/openbabel.git
cd openbabel
git checkout openbabel-3-1-1 
mkdir build
cd build
cmake -DCMAKE_INSTALL_PREFIX=/home2/sfglab/mwisniewski/Software/openbabel -DWITH_MAEPARSER=OFF -DWITH_COORDGEN=OFF -DPYTHON_BINDINGS=ON -DRUN_SWIG=ON ..
make
make install

export OpenBabel3_DIR=/home2/sfglab/mwisniewski/Software/openbabel

git clone https://github.com/gnina/gnina.git
cd gnina
mkdir build
cd build
~/Software/cmake/bin/cmake -DCMAKE_INSTALL_PREFIX=/home2/sfglab/mwisniewski/Software/gnina  ..
make
make install

Outputs from gnina cmake and make attached
cmake.txt
make.txt

[dkoes]

Try passing -DOpenBabel3_DIR=/home2/sfglab/mwisniewski/Software/openbabel to cmake instead of setting an environment variable.

[maciejwisniewski-drugdiscovery]

still it doesnt work ;/

[RMeli]

If your HPC systems supports Spack, you might give #184 a try.

spack install gnina

might work (it does work for me, on multiple systems I have access to).

[dkoes]

Does the pre-built executable not work?

[maciejwisniewski-drugdiscovery]

my HPC doesnt support Spack and pre-built executable doesnt work

[dkoes]

What happens when you try to run the prebuilt executable?