From 8d72b4cefd28c98f0aafb6c7d8097bc83b71bcb1 Mon Sep 17 00:00:00 2001
From: Julia Schumann <jschumann@fhi-berlin.mpg.de>
Date: Mon, 11 Nov 2024 10:19:17 +0000
Subject: [PATCH] add shape to rates
---
gui/tests/artifacts.js | 32 ++++++++++++++++++++++++--------
nomad/datamodel/results.py | 8 ++++----
2 files changed, 28 insertions(+), 12 deletions(-)
diff --git a/gui/tests/artifacts.js b/gui/tests/artifacts.js
index ff42fc7f7d..fbc4deab71 100644
--- a/gui/tests/artifacts.js
+++ b/gui/tests/artifacts.js
@@ -4917,7 +4917,9 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "mole / gram / second",
- "shape": [],
+ "shape": [
+ "*"
+ ],
"aggregatable": false,
"dynamic": false,
"repeats": true
@@ -4930,7 +4932,9 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "mole / gram / second",
- "shape": [],
+ "shape": [
+ "*"
+ ],
"aggregatable": false,
"dynamic": false,
"repeats": true
@@ -4943,7 +4947,9 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "mole / meter ** 2 / second",
- "shape": [],
+ "shape": [
+ "*"
+ ],
"aggregatable": false,
"dynamic": false,
"repeats": true
@@ -4956,7 +4962,9 @@ window.nomadArtifacts = {
"type_data": "float64"
},
"unit": "1 / second",
- "shape": [],
+ "shape": [
+ "*"
+ ],
"aggregatable": false,
"dynamic": false,
"repeats": true
@@ -39273,7 +39281,9 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ "*"
+ ],
"unit": "mole / gram / second"
},
{
@@ -39294,7 +39304,9 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ "*"
+ ],
"unit": "mole / gram / second"
},
{
@@ -39315,7 +39327,9 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ "*"
+ ],
"unit": "mole / meter ** 2 / second"
},
{
@@ -39351,7 +39365,9 @@ window.nomadArtifacts = {
"type_kind": "numpy",
"type_data": "float64"
},
- "shape": [],
+ "shape": [
+ "*"
+ ],
"unit": "1 / second"
}
]
diff --git a/nomad/datamodel/results.py b/nomad/datamodel/results.py
index 71e28f9751..05bfdd2231 100644
--- a/nomad/datamodel/results.py
+++ b/nomad/datamodel/results.py
@@ -3474,7 +3474,7 @@ class Rate(MSection):
)
reaction_rate = Quantity(
type=np.float64,
- shape=[],
+ shape=['*'],
description="""
The rate of the number of reactant or product molecules converted/produced,
per mass of total catalyst, per time.
@@ -3486,7 +3486,7 @@ class Rate(MSection):
specific_mass_rate = Quantity(
type=np.float64,
- shape=[],
+ shape=['*'],
description="""
The specific rate of the reactant, per mass of active catalyst component
(e.g. metal).
@@ -3497,7 +3497,7 @@ class Rate(MSection):
)
specific_surface_area_rate = Quantity(
type=np.float64,
- shape=[],
+ shape=['*'],
description="""
The specific rate of the reactant, per surface area of active catalyst.
""",
@@ -3517,7 +3517,7 @@ class Rate(MSection):
)
turnover_frequency = Quantity(
type=np.float64,
- shape=[],
+ shape=['*'],
description="""
The turnover frequency, calculated from mol of reactant or product per
number of sites over time.
--
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