From 402ca32ff2c649826cd6f0929baceadaeb503279 Mon Sep 17 00:00:00 2001
From: Henning Glawe <glaweh@debian.org>
Date: Tue, 6 Sep 2016 14:12:04 +0200
Subject: [PATCH] QE: add metaInfo for cell mass in MD/relax simulations
---
.../nomad_meta_info/quantum_espresso.nomadmetainfo.json | 9 +++++++++
1 file changed, 9 insertions(+)
diff --git a/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json b/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
index 5a5b824..e9830c9 100644
--- a/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/quantum_espresso.nomadmetainfo.json
@@ -654,6 +654,15 @@
"section_method"
]
},
+ {
+ "description": "Mass of cell in MD/relax calculation",
+ "name": "x_qe_md_cell_mass",
+ "dtypeStr": "f",
+ "shape": [],
+ "superNames": [
+ "section_system"
+ ]
+ },
{
"description": "Finite E-field: direction",
"name": "x_qe_berry_efield_direction",
--
GitLab