From f00beecebaef712cf83d7b15ff9117164efb2bb4 Mon Sep 17 00:00:00 2001 From: =?UTF-8?q?Jan=20Jan=C3=9Fen?= Date: Fri, 27 Sep 2024 18:14:36 +0200 Subject: [PATCH] Vasp: Fix issue with slash in POTCAR name Fixing the bug discussed in https://www.vasp.at/forum/viewtopic.php?t=19113 --- pyiron_atomistics/vasp/structure.py | 2 +- .../chgcar_samples/CHGCAR_slash | 4431 +++++++++++++++++ tests/vasp/test_volumetric_data.py | 2 +- 3 files changed, 4433 insertions(+), 2 deletions(-) create mode 100644 tests/static/vasp_test_files/chgcar_samples/CHGCAR_slash diff --git a/pyiron_atomistics/vasp/structure.py b/pyiron_atomistics/vasp/structure.py index 80cdcec44..d0469d46e 100644 --- a/pyiron_atomistics/vasp/structure.py +++ b/pyiron_atomistics/vasp/structure.py @@ -323,7 +323,7 @@ def _dict_to_atoms(atoms_dict, species_list=None, read_from_first_line=False): elements_new = list() for ele in elements: for e in ele: - elements_new.append(e) + elements_new.append(e.replace("/", "")) elements = elements_new if is_absolute: atoms = Atoms(elements, positions=positions, cell=cell, pbc=True) diff --git a/tests/static/vasp_test_files/chgcar_samples/CHGCAR_slash b/tests/static/vasp_test_files/chgcar_samples/CHGCAR_slash new file mode 100644 index 000000000..06d6e7887 --- /dev/null +++ b/tests/static/vasp_test_files/chgcar_samples/CHGCAR_slash @@ -0,0 +1,4431 @@ +no_spin + 1.00000000000000 + -1.435000 1.435000 1.435000 + 1.435000 -1.435000 1.435000 + 1.435000 1.435000 -1.435000 + Fe/ + 1 +Direct + 0.000000 0.000000 0.000000 + + 28 28 28 + 0.99973464305E+02 0.96873598818E+02 0.88154987639E+02 0.75363218734E+02 0.60524845059E+02 + 0.45620992698E+02 0.32224222127E+02 0.21351468359E+02 0.13456376937E+02 0.84683940267E+01 + 0.58560372527E+01 0.47526516719E+01 0.42093508436E+01 0.38683791453E+01 0.37529235436E+01 + 0.38683791453E+01 0.42093508436E+01 0.47526516719E+01 0.58560372527E+01 0.84683940267E+01 + 0.13456376937E+02 0.21351468359E+02 0.32224222127E+02 0.45620992698E+02 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0.1795597E-17 + 0.3441685E-19 -0.1895594E-17 0.1731723E-02 0.1087246E-20 0.2851052E-20 + -0.2081538E-19 0.3440293E-20 -0.2358692E-19 diff --git a/tests/vasp/test_volumetric_data.py b/tests/vasp/test_volumetric_data.py index 79c49bc1a..88099c94d 100644 --- a/tests/vasp/test_volumetric_data.py +++ b/tests/vasp/test_volumetric_data.py @@ -44,7 +44,7 @@ def test_read_vol_data(self): self.assertTrue(np.array_equal(total_data_old, self.vd_obj.total_data)) self.assertTrue(np.array_equal(diff_data_old, self.vd_obj.diff_data)) - if chgcar_file.split("/")[-1] == "CHGCAR_no_spin": + if chgcar_file.split("/")[-1] in ["CHGCAR_no_spin", "CHGCAR_slash"]: atoms, [total_data] = self.vd_obj._read_vol_data( chgcar_file, normalize=True )