basissets: give more details when encountering invalid data

Author: dev-zero

cp2k_input_tools/basissets.py

@@ -55,7 +55,7 @@ def from_lines(cls, lines: Sequence[str]) -> "BasisSetData":
         blocks = []
 
         # go through all blocks containing different sets of orbitals
-        for _ in range(n_blocks):
+        for nblock in range(n_blocks):
             # get the quantum numbers for this set, formatted as follows:
             # n lmin lmax nexp nshell(lmin) nshell(lmin+1) ... nshell(lmax-1) nshell(lmax)
             # ignore everything after nshell(lmax) on the same line (as CP2K does)
@@ -65,11 +65,16 @@ def from_lines(cls, lines: Sequence[str]) -> "BasisSetData":
 
             nline += 1
 
+            try:
+                coefficients = [[Decimal(c) for c in lines[nline + n].split()] for n in range(nexp)]
+            except IndexError:
+                raise ValueError(f"Not enough exponents found. Expected {nexp} lines for block {nblock+1}") from None
+
             blocks.append(
                 BasisSetCoefficients(
                     n=qn_n,
                     l=[(lqn, nl) for lqn, nl in zip(range(qn_lmin, qn_lmax + 1), ncoeffs)],
-                    coefficients=[[Decimal(c) for c in lines[nline + n].split()] for n in range(nexp)],
+                    coefficients=coefficients,
                 )
             )
 

tests/inputs/BASIS_MOLOPT.invalid_Rn

@@ -0,0 +1,7 @@
+Rn DZVP-MOLOPT-PBE0-GTH-q8 DZVP-MOLOPT-HYB-GTH-q8
+ 1
+ 2 0 2 5 2 2 1
+         1.94680473836657    -3.51470729572815E-01     3.41916147676705E-01    -3.07949649145486E-01     2.20431054165274E-01    -1.88427468191243E-01
+         1.47059662428402     6.95335830053440E-01    -2.14650643145304E-01     7.10220061130612E-02     5.27069605360106E-01     2.62362469873797E-01
+         0.38413051754849    -5.18308448381857E-01    -3.67640582468798E-01    -6.43697808158820E-01    -6.49462765780797E-02    -1.46737773851035E-01
+         0.17491279814480    -3.48697531070589E-01    -3.41126711300677E-01    -3.50692597173507E-01    -6.98709515314249E-01    -9.31711221210688E-01

tests/test_basisset.py

@@ -1,3 +1,5 @@
+import pytest
+
 from cp2k_input_tools.basissets import BasisSetData
 
 from . import TEST_DIR
@@ -7,12 +9,22 @@
 
 def test_single_basisset_import():
     with (TEST_DIR / "inputs" / "BASIS_MOLOPT.H").open() as fhandle:
-        bset = BasisSetData.from_lines([line for line in fhandle])
+        lines = [line for line in fhandle]
+
+    bset = BasisSetData.from_lines(lines)
 
     assert bset.element == "H"
     assert bset.n_el == 1
 
 
+def test_single_basisset_import_invalid_nexp():
+    with (TEST_DIR / "inputs" / "BASIS_MOLOPT.invalid_Rn").open() as fhandle:
+        lines = [line for line in fhandle]
+
+    with pytest.raises(ValueError):
+        BasisSetData.from_lines(lines)
+
+
 def test_single_basisset_roundtrip():
     with (TEST_DIR / "inputs" / "BASIS_MOLOPT.H").open() as fhandle:
         lines = [line.rstrip() for line in fhandle]