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polyluxus / tools-for-g09.bash

Various bash scripts to aid the use of the quantum chemistry software package Gaussian 09.
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Make scripts look for formatted checkpointfile if no checkpointfile is found #13

Closed polyluxus closed 5 years ago

polyluxus commented 6 years ago

Wrapper:
When running a calculation, parse input, look for checkpointfile necessary to run as specified via %oldchk. Issue warning if not found. Look for formatted checkpointfile, and if found unformat it and run calculation. If not found exit.

Propnbo6 & propwfx:
Currently guesses checkpointfile if not specified. If not found it will abort. Issue warning instead and look for formatted checkpointfile. Issue warning that it needs to be unformatted, but write inputfile. If not found exit.

Freqinput:
Do the same as above.

chk2xyz:
Provide switch to read formatted checkpointfile.

polyluxus commented 5 years ago

Since the repository is no longer maintained, I'm closing the issue, as it will not be worked on.

The successor can be found in https://github.com/polyluxus/tools-for-g16.bash

(I am not sure whether this would be a good way to go anyway. Translating the checkpoint file back to the gaussian readable form is better performed by hand, doing it automatically may lead to unforseen results.)