Qchem Module for Cantherm #255
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qchem.py: this new module works reads in information from qchem output files (e.g., opt+freq jobs, PES scan jobs). In it's present form, it works, but there is still one more thing that must be added - a read force constant matrix function. I've been advised to make this commit earlier rather than later, however. statmech.py is necessarily changed so that RMG/cantherm recognizes qchem files. In addition, I know I still have to make unittests, and update the documentation, which I'll get to shortly. Feel free to test it out and let me know what's wrong.
Mostly bug fixes.
Rather large example but should still be helpful.
didn't realize the qchem mod was not properly reading in atomic numbers. Caused cantherm to crash when trying to write cartesian coordinates of species to the output file
my isopentoxy example is too big (it has 30+ MB of qchem output files), so I am adding a smaller one. I will add other small ones in the future that include pdep. Also, I reverted a change in the C2H4+H example back to what is on the master RMG-Py brach.
it's too big and complicated ...
this one is for a unimolecular decomposition reaction using the Qchem mod
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Reformulated as #256 |
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Added a module for cantherm that allows users to perform rate theory calculations with Qchem output files. Similar to the Gaussian module. Added a couple simple examples as well