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New features for pathway identification and charge barrier analysis #149

Merged
merged 21 commits into from
Jan 26, 2021
Merged

New features for pathway identification and charge barrier analysis #149

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d3afe54
full pathway identification
jmmshn Jan 6, 2021
3957a4c
full pathway identification
jmmshn Jan 6, 2021
825086f
full pathway identification
jmmshn Jan 6, 2021
9f60ff4
changed import
jmmshn Jan 6, 2021
d557359
added precommit
jmmshn Jan 6, 2021
b0b1f51
added test for weird Mg case
jmmshn Jan 6, 2021
4bb0d00
fixed tests
jmmshn Jan 6, 2021
4ef52d2
added db parsing
jmmshn Jan 6, 2021
f843eaf
added db parsing
jmmshn Jan 6, 2021
2934f50
working periodic dijkstras
jmmshn Jan 12, 2021
d019f26
removed db specific modules
jmmshn Jan 12, 2021
bdeff6e
typo
jmmshn Jan 12, 2021
0bf36e4
same typo
jmmshn Jan 12, 2021
ee4f4a9
updated based on PR comments
jmmshn Jan 15, 2021
ba2770c
ignore vscode
jmmshn Jan 15, 2021
a523a9e
small bug fix
jmmshn Jan 15, 2021
5e7e369
small bug fix
jmmshn Jan 15, 2021
ce690d6
small bug fix
jmmshn Jan 15, 2021
38e53b3
more clear test case explanation
jmmshn Jan 15, 2021
656e6c5
test modification
acrutt Jan 20, 2021
9a1b3dd
Merge pull request #1 from acrutt/master
jmmshn Jan 20, 2021
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2 changes: 2 additions & 0 deletions .gitignore
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Original file line number Diff line number Diff line change
Expand Up @@ -27,3 +27,5 @@ distribute-0.6.34-py2.7.egg
distribute-0.6.34.tar.gz

pymatgen_diffusion/\.vscode/

.vscode/
14 changes: 14 additions & 0 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
@@ -0,0 +1,14 @@
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.

- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v2.3.0
hooks:
- id: check-yaml
- id: end-of-file-fixer
- id: trailing-whitespace
- id: flake8
args: ["--max-line-length=120"]
- repo: https://github.com/psf/black
rev: 20.8b1 # Replace by any tag/version: https://github.com/psf/black/tags
hooks:
- id: black
language_version: python3 # Should be a command that runs python3.6+
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