From 0f99b0adcbdb8bdf4e3084d344e8e1e2716e20fb Mon Sep 17 00:00:00 2001
From: Alvin Noe Ladines <ladinesalvinnoe@gmail.com>
Date: Wed, 29 May 2024 21:44:59 +0000
Subject: [PATCH] Extend basis sets in Gaussian to cover defaults and those
taken over from checkpoints.
---
dependencies/parsers/electronic | 2 +-
nomad/normalizing/method.py | 10 ++++++----
2 files changed, 7 insertions(+), 5 deletions(-)
diff --git a/dependencies/parsers/electronic b/dependencies/parsers/electronic
index 3b16b4b103..e7d1ffe061 160000
--- a/dependencies/parsers/electronic
+++ b/dependencies/parsers/electronic
@@ -1 +1 @@
-Subproject commit 3b16b4b103d8f38c4348c8ceba8f6db55b8997a1
+Subproject commit e7d1ffe0615d5eb68955705cbed5809b9dca71d1
diff --git a/nomad/normalizing/method.py b/nomad/normalizing/method.py
index 043ecec4ff..776194df73 100644
--- a/nomad/normalizing/method.py
+++ b/nomad/normalizing/method.py
@@ -593,11 +593,11 @@ class DFTMethod(ElectronicMethod):
for em in repr_method.electrons_representation or []:
if em.scope:
if 'wavefunction' in em.scope:
- name = em.type
+ em_type = em.type
# Provide a mapping in case `em.type` and `basis_set_type` diverge
- if 'APW' in name:
+ if 'APW' in em_type:
name = '(L)APW+lo'
- elif name in ('atom-centered orbitals', 'support functions'):
+ elif em_type in ('atom-centered orbitals', 'support functions'):
full_stop = False
type_options = (
'gaussians',
@@ -615,8 +615,10 @@ class DFTMethod(ElectronicMethod):
break
if full_stop:
break
- elif name == 'gaussians + plane waves':
+ elif em_type == 'gaussians + plane waves':
name = 'plane waves'
+ else:
+ name = em_type
break
if name:
key = name.replace('_', '').replace('-', '').replace(' ', '').lower()
--
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