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Showing 2 open source projects for "script"
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nwbas2ecce
nwbas2ecce converts nwchem basis set files to the ECCE format
...Note that these script are run in the terminal. The screenshot is of the basis set tool in ECCE, not this piece of software. -
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convert2orcazmatrix
Python script that converts regular zmatrix to orca-zmatrix format.
Since I use GUI tools which only save the molecules to regular zmatrix format. I created a script that would convert the regular format to the special orca format. It is written in python and can be used like this. usage: convert2orcazmatrix.py [-h] -i INPUTFILE [-o OUTPUTFILE]
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