Merge pull request #284 from SCM-NV/parser2

BUG: Ensure that basis set coefficients are transposed
SCM-NV · Feb 4, 2022 · 3f6741c · 3f6741c
2 parents e168ba9 + d8a6cf8
commit 3f6741c
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Showing 2 changed files with 3 additions and 3 deletions.
diff --git a/src/qmflows/parsers/_cp2k_basis_parser.py b/src/qmflows/parsers/_cp2k_basis_parser.py
@@ -66,7 +66,7 @@ def _read_basis(f: _BasisFileIter) -> _Basis2Tuple:
                 basis_fmt = [int(j) for j in next(f).split()]
                 n_exp = basis_fmt[3]
                 basis_data = np.array([j.split() for j in islice(f, 0, n_exp)], dtype=np.float64)
-                exp, coef = basis_data[:, 0], basis_data[:, 1:]
+                exp, coef = basis_data[:, 0], basis_data[:, 1:].T
 
                 # Two things happen whenever an basis set alias is encountered (i.e. `is_alias > 0`):
                 # 1. The `alias` field is set for the keys

diff --git a/test/test_cp2k_parser.py b/test/test_cp2k_parser.py
@@ -44,8 +44,8 @@ def test_pass(self) -> None:
                 group = f[key]
                 alias = group["alias"][...].astype(str)
 
-                np.testing.assert_allclose(value_tup.exponents, group["exponents"], err_msg=key)
-                np.testing.assert_allclose(value_tup.coefficients, group["coefficients"], err_msg=key)
+                np.testing.assert_allclose(value_tup.exponents, group["exponents"][...].T, err_msg=key)
+                np.testing.assert_allclose(value_tup.coefficients, group["coefficients"][...].T, err_msg=key)
                 if key_tup.alias is not None:
                     assertion.eq(self.get_key(key_tup.alias), alias, message=key)