turbomoleio
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Matgenix
Turbomoleio is a python package containing a set of tools for the generation of inputs and parsing of outputs for the TURBOMOLE quantum chemistry package.
As pymatgen and monty are date-based versioning, one should not use the ^notation for version requirements. Deal with this in release 1.3.1 before releasing!
Problem with user-defined bonds. Even if the $user-defined bonds datagroup is empty, the error is raised.
I just ran the codes below to generate control files. Most of them work perfectly, but if the coord only contains one atom, it reports errors. `os.system(f'x2t coord.xyz > coord')`...
Hi, would there be any easy way to specify the location of a basis set library that was made by the user using the yaml file?
Hi there, It is nice to see a package doing parsing work for Turbomole output files. Could you consider adding a new function to parse the EDA data from the...
When Turbomole releases a new version, some of the inputs change their default values. This has an impact on the outputs (usually minor). What should be the procedure in turbomoleio...
Currently, the documentation still refers to a runtest.sh script to run the tests. Make sure everything is up to date in the documentation of the testing.
Currently, the releases are published on Pypi but it would be good that they are also published on conda.
This is not a bug in turbomoleio itself. As of Turbomole version 7.5 the $olddisp data group is not working anymore (although it is documented as working on the Turbomole...
Currently only the $cell is implemented. Add this feature.