|Posted on Wednesday, July 15, 2015 - 2:56 am: |
As a user experimenting with packages like psi4 and NWChem under Debian, I've found that WebMO expects various directories and config files that simply don't exist with the programs once installed.
For instance, nwchem has a binary in /usr/bin and a /usr/share/nwchem directory, but no configuration file nor anything I recognize resembling the "NWChem directory" or "NWChem config path."
Any ideas what might be done to fix this?
Post Number: 467
|Posted on Wednesday, July 15, 2015 - 10:27 am: |
For Linux, only the NWChem binary and (possibly) NWChem config file are used. There is (hopefully) a file like "default.nwchemrc" that contains the default configuration information for NWChem. It is possible that Debian binaries compiled that (hard coded) into the binary, in which case you can try leaving the latter blank.
For PSI4, WebMO assumes that the PSI4 binary is found under is found under "bin/psi4" under the specified directory. This is that "standard" installation as per the PSI4 configuration, but Debian may have done something unconventional.
|Posted on Wednesday, July 15, 2015 - 1:27 pm: |
I've tried 1) the actual location for each installation (/usr/bin), 2) searching everywhere for a default config file for nwchem (none on the system), 3) installing psi4 via miniconda and using those settings (locations), and 4) also creating the directories for each as specified by WebMOs default settings, using soft links to the executables.
None of these were successful. :-/
|Posted on Wednesday, July 15, 2015 - 7:42 pm: |
After reading through the NWChem installation instructions online, found they gave an example default config file, which I modified to fit the directory structure on Debian.
Job is still running, but at least it didn't crash...
PSI4 is still a problem, thoough.
Post Number: 469
|Posted on Thursday, July 16, 2015 - 5:41 pm: |
In your case, try simply '/usr' for the PSI directory. This is because PSI normally puts the binary under './bin/psi4' of the specified directory. So normally PSI4 would be installed as '/basedir/psi4/bin/psi4'