Merge pull request #149 from jmmshn/master

New features for pathway identification and charge barrier analysis

Author: shyuep

.gitignore

@@ -27,3 +27,5 @@ distribute-0.6.34-py2.7.egg
 distribute-0.6.34.tar.gz
 
 pymatgen_diffusion/\.vscode/
+
+.vscode/

.pre-commit-config.yaml

@@ -0,0 +1,14 @@
+repos:
+  - 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+