pre-commit auto-fixes

Author: pre-commit-ci[bot]

.github/ISSUE_TEMPLATE/bug_report.md

@@ -14,7 +14,7 @@ Steps to reproduce the behavior:
 3. Scroll down to '....'
 4. See error
 
-Provide any example files that are needed to reproduce the error, 
+Provide any example files that are needed to reproduce the error,
 especially if the bug pertains to parsing of a file.
 
 **Expected behavior**

.github/PULL_REQUEST_TEMPLATE.md

@@ -10,15 +10,15 @@ Include a summary of major changes in bullet points:
 ## Additional dependencies introduced (if any)
 
 * List all new dependencies needed and justify why. While adding dependencies that bring
-significantly useful functionality is perfectly fine, adding ones that 
+significantly useful functionality is perfectly fine, adding ones that
 add trivial functionality, e.g., to use one single easily implementable
-function, is frowned upon. Provide a justification why that dependency is needed. 
+function, is frowned upon. Provide a justification why that dependency is needed.
 Especially frowned upon are circular dependencies, e.g., depending on derivative
 modules of pymatgen such as custodian or Fireworks.
 
 ## TODO (if any)
 
-If this is a work-in-progress, write something about what else needs 
+If this is a work-in-progress, write something about what else needs
 to be done
 
 * Feature 1 supports A, but not B.
@@ -33,15 +33,15 @@ Before a pull request can be merged, the following items must be checked:
 - [ ] Code is in the [standard Python style](https://www.python.org/dev/peps/pep-0008/). The easiest way to handle this
       is to run the following in the **correct sequence** on your local machine. Start with running
       [black](https://black.readthedocs.io/en/stable/index.html) on your new code. This will automatically reformat
-      your code to PEP8 conventions and removes most issues. Then run 
-      [pycodestyle](https://pycodestyle.readthedocs.io/en/latest/), followed by 
+      your code to PEP8 conventions and removes most issues. Then run
+      [pycodestyle](https://pycodestyle.readthedocs.io/en/latest/), followed by
       [flake8](http://flake8.pycqa.org/en/latest/).
 - [ ] Docstrings have been added in the [Google docstring format](https://sphinxcontrib-napoleon.readthedocs.io/en/latest/example_google.html).
       Run [pydocstyle](http://www.pydocstyle.org/en/2.1.1/index.html) on your code.
 - [ ] Type annotations are **highly** encouraged. Run [mypy](http://mypy-lang.org/) to type check your code.
 - [ ] Tests have been added for any new functionality or bug fixes.
 - [ ] All linting and tests pass.
 
-Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most 
-errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the pymatgen 
+Note that the CI system will run all the above checks. But it will be much more efficient if you already fix most
+errors prior to submitting the PR. It is highly recommended that you use the pre-commit hook provided in the pymatgen
 repository. Simply `cp pre-commit .git/hooks` and a check will be run prior to allowing commits.

.github/workflows/lint.yml

@@ -41,4 +41,4 @@ jobs:
         flake8 --count --exit-zero --max-complexity=20 --statistics pymatgen
     - name: pydocstyle
       run: |
-        pydocstyle --count pymatgen
+        pydocstyle --count pymatgen

pymatgen/db/aliases.json

@@ -1,19 +1,19 @@
 {
     "aliases": {
         "energy": "output.final_energy",
-        "energy_per_atom": "output.final_energy_per_atom", 
-        "final_atoms": "output.crystal.sites", 
-        "final_lattice": "output.crystal.lattice", 
-        "final_structure": "output.crystal", 
+        "energy_per_atom": "output.final_energy_per_atom",
+        "final_atoms": "output.crystal.sites",
+        "final_lattice": "output.crystal.lattice",
+        "final_structure": "output.crystal",
         "formula": "unit_cell_formula",
         "initial_atoms": "input.crystal.sites",
-        "initial_lattice": "input.crystal.lattice", 
-        "initial_structure": "input.crystal", 
+        "initial_lattice": "input.crystal.lattice",
+        "initial_structure": "input.crystal",
         "normalized_formula": "reduced_cell_formula",
         "reduced_cell_formula": "reduced_cell_formula",
         "volume": "output.crystal.lattice.volume"
-    }, 
+    },
     "defaults": {
         "state": "successful"
     }
-}
+}

pymatgen/db/creator.py

@@ -551,7 +551,7 @@ def generate_doc(self, dir_name, vasprun_files):
                 "pot_type": pot_type.lower(),
                 "labels": d2["input"]["potcar"],
             }
-            if len(d["calculations"]) == len(self.runs) or list(vasprun_files.keys())[0] != "relax1":
+            if len(d["calculations"]) == len(self.runs) or next(iter(vasprun_files.keys())) != "relax1":
                 d["state"] = "successful" if d2["has_vasp_completed"] else "unsuccessful"
             else:
                 d["state"] = "stopped"

pytest.ini

@@ -1,2 +1,2 @@
 [pytest]
-addopts = --durations=30 --quiet
+addopts = --durations=30 --quiet

setup.cfg

@@ -16,4 +16,3 @@ per-file-ignores =
 [pydocstyle]
 ignore = D105,D2,D4
 match-dir=(?!(tests)).*
-