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YAMACS-SML / GUIDE

Yasara Plugin for QM calculations
GNU General Public License v3.0
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YASARA Requires Its Own Bundled Python #2

Open rjrich opened 3 weeks ago

rjrich commented 3 weeks ago
  1. Using YASARA-Structure 24.4.10 for Linux, when I attempt to run the GUIDE with the added command to print the missing Python packages, there is no output of the file, "module_command.txt"; i.e., that file is not generated.
  2. According to the author of YASARA, the YASARA program now requires its own bundled version of Python. What is the best way to provide YASARA-Structure with access to its bundled Python along with the Python components needed to run the GUIDE plugin (in Linux)?
  3. How to access the Wiki for YAMACS-SML and GUIDE?
rjrich commented 3 weeks ago

I was able to get the plugin working by creating a conda python 3.9 environment and puttting a symlink in the YASARA epy folder. However, I obtained apparently erroneous results by running an ORCA 5.04 geometry optimization on a Ruthenium complex. The plugin version finished in less than 1 second (wall clock time), but running ORCA on its own required several minutes and yielded a different structure with different charges than those generated by the plugin version.