chemcoord
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mcocdawc
A python module for manipulating cartesian and internal coordinates.
At the moment one has to use pd.concat and the `_frame` attribute to concatenate two Z-matrices. A tailored method should be implemented.
#### Code Sample, a copy-pastable example if possible ```python compound = cc.Cartesian.read_xyz('mm.xyz', start_index=1) connection_table = compound.get_bonds() ``` When generating a z-matrix for a given .xyz file I receive the following...
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...
#### Code Sample, a copy-pastable example if possible version 1 ```bash conda create --name test_chemcoord -c mcocdawc chemcoord ``` version 2 ```bash conda create --name test_chemcoord source activate test_chemcoord conda...
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