From 156798f1b33cf4e35b1279f9ae6f43ebba52a490 Mon Sep 17 00:00:00 2001
From: Arvid Ihrig <ihrig@fhi-berlin.mpg.de>
Date: Sat, 18 Nov 2017 02:54:49 +0100
Subject: [PATCH] Turbomole: information about invoked subprogram
---
meta_info/nomad_meta_info/turbomole.nomadmetainfo.json | 8 ++++++++
1 file changed, 8 insertions(+)
diff --git a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
index 7b5de2a..66564a4 100644
--- a/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/turbomole.nomadmetainfo.json
@@ -7,6 +7,14 @@
"relativePath": "meta_types.nomadmetainfo.json"
}],
"metaInfos": [ {
+ "description": "The name of the Turbomole module used for this single configuration calculation.",
+ "dtypeStr": "C",
+ "name": "x_turbomole_module",
+ "shape": [],
+ "superNames": [
+ "section_single_configuration_calculation"
+ ]
+ }, {
"description": "CC2 total energies",
"dtypeStr": "f",
"name": "x_turbomole_CC2_total_energy_final",
--
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