Add ruff checks (pyscf#172)

* Add ruff checks

* Fix actions

* warnings from ruff

Author: sunqm

.github/workflows/lint.yml

@@ -3,6 +3,17 @@ name: Lint
 on: [push, pull_request]
 
 jobs:
+  ruff:
+    runs-on: ubuntu-latest
+    steps:
+    - name: Checkout
+      uses: actions/checkout@v4
+    - name: Install ruff
+      run: pip install ruff
+    - name: Check style
+      run: ruff check --config .ruff.toml gpu4pyscf
+    - name: Check NumPy
+      run: ruff check --select NPY --ignore NPY002 gpu4pyscf
   flake:
     runs-on: ubuntu-latest
     steps:

.ruff.toml

@@ -0,0 +1,32 @@
+exclude = [
+    "test",
+]
+
+respect-gitignore = true
+line-length = 120
+
+[lint]
+# Enable Pyflakes (`F`) and a subset of the pycodestyle (`E`)  codes by default.
+#select = ["E4", "E7", "E9", "F"]
+ignore = [
+# Whitespaces:
+"E201", "E202", "E203", "E211", "E221", "E222", "E225", "E226", "E228", "E231", "E241", "E251",
+# Comments:
+"E261", "E262", "E265", "E266",
+# Blank lines:
+"E301", "E302", "E303", "E305", "E306",
+# Imports:
+"E401", "E402",
+# Other:
+"E701", "E713", "E721", "E731", "E741", "E275",
+"F401", "F403", "C901", "W391"
+]
+
+[format]
+# Like Black, indent with spaces, rather than tabs.
+indent-style = "space"
+
+# Like Black, automatically detect the appropriate line ending.
+line-ending = "auto"
+
+quote-style = "single"

gpu4pyscf/dft/xc_alias.py

@@ -24,7 +24,4 @@
     'PBE0'          : 'HYB_GGA_XC_PBEH',
     'WB97'          : 'HYB_GGA_XC_WB97',
     'WB97X'         : 'HYB_GGA_XC_WB97X',
-    'CAMB3LYP'      : 'HYB_GGA_XC_CAM_B3LYP',
-    'CAMYBLYP'      : 'HYB_GGA_XC_CAMY_BLYP',
-    'CAMYB3LYP'     : 'HYB_GGA_XC_CAMY_B3LYP',
-}
+}

gpu4pyscf/solvent/tests/test_pcm.py

@@ -142,7 +142,7 @@ def test_to_gpu(self):
         assert abs(e_cpu - e_gpu) < 1e-8
 
     @pytest.mark.skipif(pyscf_25, reason='requires pyscf 2.6 or higher')
-    def test_to_cpu(self):
+    def test_to_cpu_1(self):
         mf = dft.RKS(mol, xc='b3lyp').PCM()
         e_gpu = mf.kernel()
         mf = mf.to_cpu()
@@ -154,6 +154,7 @@ def test_to_cpu(self):
         mf = mf.to_cpu()
         e_cpu = mf.kernel()
         assert abs(e_cpu - e_gpu) < 1e-8
+
 if __name__ == "__main__":
     print("Full Tests for PCMs")
     unittest.main()