Oskar Weser
Oskar Weser
It would be a great diagnostic if the language server could warn about non declared variables. It would be even greater, if the warning could always appear and does not...
At the moment one has to use pd.concat and the `_frame` attribute to concatenate two Z-matrices. A tailored method should be implemented.
Currently the old school upload of code coverages is used. Change to the new orb. https://circleci.com/blog/making-code-coverage-easy-to-see-with-the-codecov-orb/
Write good answers to the following StackExchange questions: https://chemistry.stackexchange.com/questions/76226/z-matrix-generator-for-gaussian/76259#76259 https://chemistry.stackexchange.com/questions/76226/z-matrix-generator-for-gaussian/76259#76259
There are problems with the write permissions for caching numba jitted functions. https://github.com/numba/numba/issues/1771 To further complicate things: From my small testing this error appears only if one installs the module...
Write a small dev-doc to explain design decisions like in #36
The [testing infrastructure](https://github.com/mcocdawc/chemcoord/tree/master/tests) is implemented using [pytest](https://docs.pytest.org/en/latest/) combined with [travis-CI](https://travis-ci.org/). Only the test cases are missing. I will happily accept pull request which implement more tests
Hej Marcus, I try to use your library for detecting pointgroups in my [python module chemcoord](https://github.com/mcocdawc/chemcoord). There is a bug in ``__repr__`` of your SymmetryOperation class which can be reproduced...