param_gfn0-xtb.txt not findable in conda install

[jhjensen2]

conda install -q -y -c conda-forge xtb works fine (i.e. GFN1 and GNF2) except that gfn0 calculations fail:

[ERROR] Program stopped due to fatal error -3- Could not setup parameterisation -2- main_setup_newCalculator: Could not construct new calculator -1- main_setup_newXTBCalculator: Parameter file param_gfn0-xtb.txt not found!

The file is there (in /usr/local/share/xtb) together with the other param files

link to notebook

[awvwgk]

The file should be installed correctly even with conda, the issue is that the XTBPATH variable is not setup correctly, which I currently cannot do in a conda package. xtb is currently not searching beyond the XTBPATH for parameter files.

XTBPATH=/usr/local/share/xtb xtb ...

Setting a default search paths for /usr/share/xtb:/usr/share/local/xtb in xtb would solve this issue, but doesn't solve the issue if conda is installed in a local prefix like /home/user/miniforge3.

[ekwan]

If loading from conda, set XTBHOME to .../miniconda3/envs/whatever/share/xtb.