New features for pathway identification and charge barrier analysis #149
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jmmshn
changed the title
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Hi @shyuep, apologies for how this large this PR is. Much of this we kept in a private repo over last year for internal projects. Will it be possible to give me write access? |
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| repos: | |||
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I am unclear what this file is for or why it needs to be committed?
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This file is to help format the changed files prior to committing
Committing this ensures that the code changes will pass most linting checks after a push.
We use this for pymatgen:
https://github.com/materialsproject/pymatgen/blob/master/.pre-commit-config.yaml
If you do not install the hook it does nothing but if it's installed it's just a nice little creature comfort thing for developers.
| symprec=0.1, | ||
| vac_mode=False, | ||
| name: str = None, | ||
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Some functional annotations would be useful.
| # if d["cost"] > max_val: | ||
| # continue | ||
| # Create a copy of the graph that is only composed of internal hops | ||
| GG = deepcopy(self.s_graph.graph) |
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This does not seem to follow python style guides.
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sorry I clean up the comments around here and gave it a better name too
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| [pycodestyle] | |||
| count = True | |||
| ignore=E121,E123,E126,E133,E226,E241,E242,E704,W503,W504,W505,E741,W605 | |||
| ignore=E121,E123,E126,E133,E226,E241,E242,E704,W503,W504,W505,E741,W605,E203 | |||
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black (which is called by the pre-commit stack defined in the yaml file above) reformat the white space around ":" correctly but pycodetyle returns a false positive.
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@shyuep I think this is ready for merge now. |
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Thanks. |
New features for pathway identification and charge barrier analysis