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sharc-md / sharc

The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
https://www.sharc-md.org
GNU General Public License v3.0
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pymolcas location #8

Closed ramess101 closed 4 years ago

ramess101 commented 4 years ago

I am a new SHARC user and also new to OpenMOLCAS. I was able to successfully build OpenMOLCAS (v18.09) and SHARC v2.1. With both programs built, I tried to walk through the SHARC tutorial. I made it to page 19 without any issues. But when I tried to run run.sh in ICOND_00000 I received the following error in QM.out:

Could not find MOLCAS driver in $MOLCAS/bin

This error is associated with the molcas_input.py script lines 1021-1027:

if os.path.isfile(os.path.join(INFOS['molcas'],'bin','pymolcas')): string+='\n$MOLCAS/bin/pymolcas MOLCAS.input &> $CurrDir/MOLCAS.log\n\n' elif os.path.isfile(os.path.join(INFOS['molcas'],'bin','molcas.exe')): string+='\n$MOLCAS/bin/molcas.exe MOLCAS.input &> $CurrDir/MOLCAS.log\n\n' else: print 'Could not find MOLCAS driver in %s' % os.path.join(INFOS['molcas'],'bin') sys.exit(1)

My environment variable $MOLCAS points to a /build directory. According to this error, I should have pymolcas in /build/bin. However, pymolcas is actually located in my conda virtual environment /bin. I have tried just copying pymolcas into /build/bin but that just results in further errors associated with file paths. My question is, where should OpenMOLCAS have built pymolcas?

Please let me know if there is any additional information I can provide to clarify my issue.

Thank you

ramess101 commented 4 years ago

To be clear, my $MOLCAS variable is compliant with Table 2.1 in the manual:

image

markusoppel commented 4 years ago

Richard,

there are still some issues with trying to be compatible with both MOLCAS and OpenMOLCAS. Copying the pymolcas driver into $MOLCAS/bin should work. Maybe you add, in addition, $MOLCAS/bin explicitly to your path?

ramess101 commented 4 years ago

Thank you for the reply. I realized that, for some reason, in certain directories my MOLCAS environment variable was being reset to the default path. But this issue appears to be resolved by explicitly defining the MOLCAS variable in my bash input script.