From a006bfbb46919fbadded4c2c9e3203284a9e52b3 Mon Sep 17 00:00:00 2001 From: BradenDKelly Date: Mon, 31 Aug 2020 00:36:44 -0400 Subject: [PATCH] docstring and assert_allclose for coeffs in test_mwfn.py --- iodata/test/test_mwfn.py | 8 ++++---- 1 file changed, 4 insertions(+), 4 deletions(-) diff --git a/iodata/test/test_mwfn.py b/iodata/test/test_mwfn.py index b967bcdb7..407df6ba1 100644 --- a/iodata/test/test_mwfn.py +++ b/iodata/test/test_mwfn.py @@ -33,7 +33,7 @@ def helper_load_mwfn_low(fn_mwfn): - """Load a testing Gaussian log file with iodata.formats.mwfn.load_mwfn_low.""" + """Load a testing Multiwfn file with iodata.formats.mwfn.load_mwfn_low.""" with path('iodata.test.data', fn_mwfn) as fn: lit = LineIterator(str(fn)) return _load_mwfn_low(lit) @@ -103,9 +103,9 @@ def test_load_mwfn_ch3_rohf_g03(): olp_fchk = compute_overlap(mol2.obasis, mol2.atcoords) assert_allclose(mol.atcoords, mol2.atcoords, atol=1E-7, rtol=1E-7) assert_allclose(mol2.obasis.shells[0].coeffs, coeffs1) - # fails due to special SP basis storage (leaving commented lines in for future reference) - # assert_allclose(mol2.obasis.shells[1].coeffs, coeffs2) - # assert_allclose(mol2.obasis.shells[2].coeffs, coeffs3) + # Mind the gap, I mean... the SP contraction + assert_allclose(mol2.obasis.shells[1].coeffs[:, 0], np.squeeze(coeffs2.T)) + assert_allclose(mol2.obasis.shells[1].coeffs[:, 1], np.squeeze(coeffs3.T)) assert_allclose(mol2.obasis.shells[3].coeffs, coeffs4) assert_allclose(mol2.obasis.shells[4].coeffs, coeffs4) assert_allclose(olp, olp_fchk, atol=1E-7, rtol=1E-7)