From 1208e88c4088d57fe02d8d7ac0fcbf33e2adadaa Mon Sep 17 00:00:00 2001 From: EBB2675 Date: Tue, 8 Oct 2024 11:42:54 +0200 Subject: [PATCH] reformatted basis_set.py --- src/nomad_simulations/schema_packages/basis_set.py | 5 +++-- 1 file changed, 3 insertions(+), 2 deletions(-) diff --git a/src/nomad_simulations/schema_packages/basis_set.py b/src/nomad_simulations/schema_packages/basis_set.py index c3b8c517..3deaafb4 100644 --- a/src/nomad_simulations/schema_packages/basis_set.py +++ b/src/nomad_simulations/schema_packages/basis_set.py @@ -227,6 +227,7 @@ def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) # self.name = self.m_def.name + class AtomCenteredBasisSet(BasisSetComponent): """ Defines an atom-centered basis set. @@ -248,7 +249,7 @@ class AtomCenteredBasisSet(BasisSetComponent): # TODO: connect RI approximation - auxiliary_type = Quantity( + auxiliary_type = Quantity( type=MEnum('AuxC', 'AuxJ', 'AuxJK'), description=""" the type of RI approximation. @@ -264,7 +265,7 @@ class AtomCenteredBasisSet(BasisSetComponent): def normalize(self, archive: 'EntryArchive', logger: 'BoundLogger') -> None: super().normalize(archive, logger) - #self.name = self.m_def.name + # self.name = self.m_def.name class APWBaseOrbital(ArchiveSection):