Kevin M Jablonka

Results 336 issues of Kevin M Jablonka

https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/checks/floating_solvent.py#L33-L37

https://github.com/kjappelbaum/mofchecker/blob/edeec9a0ab6fac21eda2334275402f99cc1be5ee/src/mofchecker/database/__init__.py#L3

... not being implemented for multigraph ``` [ Traceback (most recent call last): File "/Users/kevinmaikjablonka/miniconda3/envs/mofdscribe/bin/mofchecker", line 33, in sys.exit(load_entry_point('mofchecker', 'console_scripts', 'mofchecker')()) File "/Users/kevinmaikjablonka/miniconda3/envs/mofdscribe/lib/python3.8/site-packages/click/core.py", line 1128, in __call__ return self.main(*args, **kwargs)...

to flag cases such as `ECUSIG_clean`

## Steps to reproduce the problem ``` mapper.lookup_symmetry_hash() Out[13]: [] ``` where mapper calls ``` mofcheckerdb.lookup_symmetry_hash( symmetry_hash ) ```

bug

The intuition being that they (especially the zeo++ check) are not "basic" sanity checks. Not sure yet how a good API for this would look like. We could add the...

enhancement

``` Failed to build scipy ERROR: Could not build wheels for scipy which use PEP 517 and cannot be installed directly Error: Process completed with exit code 1. ```