From a551838f80b763dc7e8b7f257ff15b409510a97d Mon Sep 17 00:00:00 2001 From: Marvin Poul Date: Tue, 4 Jun 2024 11:07:34 +0200 Subject: [PATCH] Use .content for Sphinx Because sphinx stores some output in datacontainer that need to be instantiated --- pyiron_atomistics/sphinx/interactive.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/pyiron_atomistics/sphinx/interactive.py b/pyiron_atomistics/sphinx/interactive.py index 91985237a..0851800ab 100644 --- a/pyiron_atomistics/sphinx/interactive.py +++ b/pyiron_atomistics/sphinx/interactive.py @@ -376,14 +376,14 @@ def check_band_occupancy(self, plot=True): import matplotlib.pylab as plt try: - elec_dict = self._job.project_hdf5["output/generic/dft"]["n_valence"] + elec_dict = self._job.content["output/generic/dft"]["n_valence"] except ValueError: raise AssertionError("Number of electrons not parsed") from None n_elec = np.sum( [elec_dict[k] for k in self._job.structure.get_chemical_symbols()] ) n_elec = int(np.ceil(n_elec / 2)) - bands = self._job.project_hdf5["output/generic/dft/bands_occ"][-1] + bands = self._job.content["output/generic/dft/bands_occ"][-1] bands = bands.reshape(-1, bands.shape[-1]) max_occ = np.sum(~np.isclose(bands, 0), axis=-1).max() n_bands = bands.shape[-1]