Increase the size of xtb4stdahome

grimme-lab / xtb4stda

sTDA-xTB Hamiltonian for ground state

GNU Lesser General Public License v3.0

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Closed pierre-24 closed 4 years ago

pierre-24 commented 4 years ago

when using easybuild, the path in XTB4STDAHOME can become quite large (due to very explicit naming conventions). For example,

$ echo $XTB4STDAHOME 
/home/pbeaujea/.local/easybuild/software/xtb4stda/1.0-intel-2018b/share/xtb4stda

This PR increase the size of the variables in the fortran code to allow longer paths.

I tested it on our cluster, it seems to work :-)

mdewergi commented 4 years ago

Hi Pierre, Here you could keep a80 for solvent related stuffs?

pierre-24 commented 4 years ago

I had the impression at some point that xtb4stdahome was coming into play with it. I can of course reverse that if it is not the case :)

mdewergi commented 4 years ago

Yes you are right! I missed a line. Ok let's merge this!