solve mypy issues and add pre-commit

.pre-commit-config.yaml

@@ -12,3 +12,8 @@ repos:
   rev: 23.7.0
   hooks:
   - id: black
+- repo: https://github.com/pre-commit/mirrors-mypy
+  rev: v1.4.1
+  hooks:
+  - id: mypy
+    additional_dependencies: ["pydantic>=2"]

cp2k_input_tools/basissets/cp2k.py

@@ -93,7 +93,7 @@ def cp2k_format_line_iter(self) -> Iterator[str]:
         yield f"{self.element:2} {' '.join(n for n in self.identifiers)}"
         yield f" {len(self.blocks):2}"  # the number of sets this basis set contains
 
-        max_exp = -min(c.as_tuple().exponent for b in self.blocks for r in b.coefficients for c in r)
+        max_exp = -min(int(c.as_tuple().exponent) for b in self.blocks for r in b.coefficients for c in r)
         max_len = max(len(f"{c:.{max_exp}f}") for b in self.blocks for r in b.coefficients for c in r[1:])
         max_len_exp = max(9 + max_exp, *(len(str(r[0])) for b in self.blocks for r in b.coefficients))
 

cp2k_input_tools/pseudopotentials/cp2k.py

@@ -165,10 +165,10 @@ def all_coeffs():
         if self.nlcc:
             yield f" NLCC {len(self.nlcc):{i_fmt}}"
 
-            r_nlcc_max_exp = -min(nlcc.r.as_tuple().exponent for nlcc in self.nlcc)
+            r_nlcc_max_exp = -min(int(nlcc.r.as_tuple().exponent) for nlcc in self.nlcc)
             r_nlcc_max_len = max(6 + r_nlcc_max_exp, *(len(f"{nlcc.r:.{r_nlcc_max_exp}f}") for nlcc in self.nlcc))
 
-            c_nlcc_max_exp = -min(nlcc.c.as_tuple().exponent for nlcc in self.nlcc)
+            c_nlcc_max_exp = -min(int(nlcc.c.as_tuple().exponent) for nlcc in self.nlcc)
             c_nlcc_max_len = max(6 + c_nlcc_max_exp, *(len(f"{nlcc.c:.{c_nlcc_max_exp}f}") for nlcc in self.nlcc))
 
             for nlcc in self.nlcc:

cp2k_input_tools/pseudopotentials/ecp.py

@@ -17,9 +17,9 @@ class ECP(BaseModel, extra="forbid"):
     def crystal_format_line_iter(self) -> Iterator[str]:
         yield f"{self.Znuc} " + " ".join(str(m) for m in self.M)
 
-        exp_max_exp = -min(r[0].as_tuple().exponent for r in self.coefficients)
+        exp_max_exp = -min(int(r[0].as_tuple().exponent) for r in self.coefficients)
         exp_max_len = max(exp_max_exp, *(len(f"{r[0]:.{exp_max_exp}f}") for r in self.coefficients))
-        coeff_max_exp = -min(r[1].as_tuple().exponent for r in self.coefficients)
+        coeff_max_exp = -min(int(r[1].as_tuple().exponent) for r in self.coefficients)
         coeff_max_len = max(exp_max_exp, *(len(f"{r[1]:.{coeff_max_exp}f}") for r in self.coefficients))
 
         for row in self.coefficients: