From d30ef0bd9275206380866c89946a0c129e7d8df9 Mon Sep 17 00:00:00 2001
From: temok-mx <temok.mx@gmail.com>
Date: Wed, 19 Feb 2020 16:30:07 +0100
Subject: [PATCH] nomad-lab/nomad-FAIR#282. basis-set rename
---
bandparser/parser_band-singlepoint.py | 2 +-
bandparser/parser_band.py | 4 ++--
2 files changed, 3 insertions(+), 3 deletions(-)
diff --git a/bandparser/parser_band-singlepoint.py b/bandparser/parser_band-singlepoint.py
index b54a896..b723233 100644
--- a/bandparser/parser_band-singlepoint.py
+++ b/bandparser/parser_band-singlepoint.py
@@ -209,7 +209,7 @@ class MainParser(MainHierarchicalParser):
def onClose_section_run(self, backend, *args, **kwargs):
backend.addValue('program_name', 'BAND')
- backend.addValue('program_basis_set_type', 'slater')
+ backend.addValue('program_basis_set_type', 'numeric AOs')
if __name__ == "__main__":
parser = BANDParser(backend=LocalBackend)
diff --git a/bandparser/parser_band.py b/bandparser/parser_band.py
index 90c137e..cb369d5 100644
--- a/bandparser/parser_band.py
+++ b/bandparser/parser_band.py
@@ -246,7 +246,7 @@ class MainParser(MainHierarchicalParser):
def onClose_section_run(self, backend, *args, **kwargs):
backend.addValue('program_name', 'BAND')
- backend.addValue('program_basis_set_type', 'Slater')
+ backend.addValue('program_basis_set_type', 'numeric AOs')
def onClose_section_single_configuration_calculation(self, backend, *args, **kwargs):
backend.addValue('single_configuration_calculation_to_system_ref', self.system_index)
@@ -258,4 +258,4 @@ if __name__ == "__main__":
parser = BANDParser(backend=LocalBackend)
parser.parse(sys.argv[1])
parser.parser_context.super_backend.write_json(sys.stdout)
- # print(parser.parser_context.super_backend)
\ No newline at end of file
+ # print(parser.parser_context.super_backend)
--
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