AaronTools.py
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QChASM
Python tools for automating routine tasks encountered when running quantum chemistry computations.
Good day! I'm trying to implement AaronTools for local web server on our computational machine and currently i'm working on status check of calculation. When i'm trying to read file...
Part 1: ```python basis = BasisSet( [Basis(def2-svp, ['all', '!Ru']), Basis('sdd', 'tm')], [ECP("sdd", 'tm')]) ``` for Gaussian files gives, ``` C H N O 0 6-31g* **** Ru 0 sdd ****...
For ORCA inputs using "Gaussian's B3LYP", automatically include "NoCosx" keyword to more closely match Gaussian results (ORCA uses RIJCOSX by default). Similarly, add option to do "ORCA's 6-31G*" that requests...
The recent fix to glob_files made it so none of the CLS could read from STDIN. I made a small change to glob_files that fixes many cases. However, many CLS...
the --end-of-file option appears to pad all of the text in the string with an extra whitespace. for example, when I do. `makeInput.py test.xyz -o test.com -p 16 -mem 16...
As requested, here is the bug report. ` method 'LibXC(DSD-PBEB95-D3)' may not be available in orca if this is incorrect, please submit a bug report at https://github.com/QChASM/AaronTools.py/issues possible misspelling of:...
I am having trouble getting printFreq.py to work. The error may be on my end because I am getting the same error with both Gaussian and Orca files. The error...
I am getting unexpected behavior with unique.py it characterizes the following four files as not unique using the default RMSD cutoff. If we set 01_opt as the reference structure, it...
I love how when a file is opened in ChimeraX, seqcrow prints to the log whether there were any errors and the number of imaginary frequencies. It would make my...
A student and I were working with the same code. The code works for me, but he gets the error shown below. The only difference that I can identify is...