From cd67cf391dfcfbc7b8c369943b1727e70d76193b Mon Sep 17 00:00:00 2001
From: Ask Hjorth Larsen <asklarsen@gmail.com>
Date: Sun, 26 Jun 2016 18:07:46 +0200
Subject: [PATCH] new custom octopus metadata
---
.../octopus.nomadmetainfo.json | 23 ++++++++++++++++++-
1 file changed, 22 insertions(+), 1 deletion(-)
diff --git a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
index 95b6811..0bc9bcc 100644
--- a/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
+++ b/meta_info/nomad_meta_info/octopus.nomadmetainfo.json
@@ -20,5 +20,26 @@
"repeats": false,
"shape": [],
"superNames": [ "section_run" ]
- } ]
+ }, {
+ "description": "ion-ion interaction energy",
+ "dtypeStr": "f",
+ "name": "x_octopus_info_energy_ion_ion",
+ "repeats": false,
+ "shape": [],
+ "superNames": [ "section_single_configuration_calculation" ]
+ }, {
+ "description": "octopus svn revision",
+ "dtypeStr": "i",
+ "name": "x_octopus_log_svn_revision",
+ "repeats": false,
+ "shape": [],
+ "superNames": [ "section_run" ]
+ }, {
+ "description": "number of scf iterations to converge calculation",
+ "dtypeStr": "i",
+ "name": "x_octopus_info_scf_converged_iterations",
+ "repeats": false,
+ "shape": [],
+ "superNames": [ "section_run" ]
+ } ]
}
--
GitLab