Merge pull request #267 from CompRhys/master

[WIP] Local Random States

.github/workflows/tests.yml

@@ -26,8 +26,11 @@ jobs:
         with:
           python-version: ${{ matrix.python-version }}
 
+      - name: Install uv
+        run: pip install uv
+
       - name: Install dependencies
-        run: pip install .[test]
+        run: uv pip install .[test] --system
 
       - name: Run Tests
-        run: pytest pyxtal/test_all.py
+        run: pytest tests/test_all.py

LICENSE.txt

@@ -1,6 +1,6 @@
 MIT License
 
-Copyright 2018-2020 Scott Fredericks, Qiang Zhu
+Copyright 2018 Scott Fredericks, Qiang Zhu
 
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal
@@ -18,4 +18,4 @@ FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
 AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
 LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
 OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
-SOFTWARE.
+SOFTWARE.

flask/config.py

@@ -1,7 +1,7 @@
 import os
 
 
-class Config(object):
+class Config:
     SECRET_KEY = os.environ.get("SECRET_KEY")
 
     MAIL_SERVER = os.environ.get("MAIL_SERVER")

pyproject.toml

@@ -6,7 +6,6 @@ target-version = "py39"
 line-length = 120
 include = ["**/pyproject.toml", "*.ipynb", "*.py", "*.pyi"]
 lint.select = [
-  "B",    # flake8-bugbear
   "C4",   # flake8-comprehensions
   "E",    # pycodestyle error
   "F",    # pyflakes
@@ -41,7 +40,10 @@ lint.ignore = [
   "PLR",   # pylint refactor
   "PT006", # pytest-parametrize-names-wrong-type
   "E741",  # ambiguous variable name -- turn off due to miller indices h, k, l
-  "RET505" # Unnecessary else after return
+  "E722",  # do not use bare 'except' -- should be fixed but too much tech debt to fix now
+  "RET505",  # Unnecessary else after return
+  "SIM300",  # Yoda conditions are not allowed
+  "PLW2901", # loop variable is overwritten
 ]
 lint.pydocstyle.convention = "google"
 lint.isort.known-third-party = ["wandb"]