From 65e289c8a8ed15dd27ac3a6e62bb77e4514cb8f9 Mon Sep 17 00:00:00 2001
From: Fawzi Mohamed <fawzi.mohamed@fhi-berlin.mpg.de>
Date: Tue, 29 Jan 2019 14:44:07 +0100
Subject: [PATCH] meta 2.0 changes, to fix
---
parser/parser-openkim/parser_openkim.py | 24 +++++++++----------
.../eu/nomad_lab/parsers/OpenkimParser.scala | 2 +-
2 files changed, 13 insertions(+), 13 deletions(-)
diff --git a/parser/parser-openkim/parser_openkim.py b/parser/parser-openkim/parser_openkim.py
index 4707a8c..ca5a1ce 100644
--- a/parser/parser-openkim/parser_openkim.py
+++ b/parser/parser-openkim/parser_openkim.py
@@ -197,29 +197,29 @@ class OpenkimContext(object):
backend.addValue("sampling_method", sampling_method)
with open_section(parser, backend, "section_frame_sequence"):
if self.temperature:
- backend.addArrayValues('frame_sequence_temperature_frames', np.array([
+ backend.addArrayValues('xxx_to_rm_frame_sequence_temperature_frames', np.array([
i for i in self.singleConfCalcs]))
if isinstance(self.temperature, list):
if len(self.temperature)<2:
- backend.addArrayValues('frame_sequence_temperature', np.array([
+ backend.addArrayValues('xxx_instant_temperature', np.array([
self.temperature[0] for i in self.singleConfCalcs]))
else:
- backend.addArrayValues('frame_sequence_temperature', np.asarray(self.temperature))
+ backend.addArrayValues('xxx_instant_temperature', np.asarray(self.temperature))
else:
- backend.addArrayValues('frame_sequence_temperature', np.asarray([self.temperature]))
+ backend.addArrayValues('xxx_instant_temperature', np.asarray([self.temperature]))
if self.cohesivepot:
- backend.addArrayValues('frame_sequence_potential_energy_frames', np.array([
+ backend.addArrayValues('xxx_to_rm_frame_sequence_potential_energy_frames', np.array([
i for i in self.singleConfCalcs]))
if isinstance(self.cohesivepot, list):
if len(self.cohesivepot)<2:
- backend.addArrayValues('frame_sequence_potential_energy', np.array([
+ backend.addArrayValues('xxx_potential_energy', np.array([
self.cohesivepot[0] for i in self.singleConfCalcs]))
else:
backend.addArrayValues(
- 'frame_sequence_potential_energy', np.asarray(self.cohesivepot))
+ 'xxx_potential_energy', np.asarray(self.cohesivepot))
else:
backend.addArrayValues(
- 'frame_sequence_potential_energy', np.asarray([self.cohesivepot]))
+ 'xxx_potential_energy', np.asarray([self.cohesivepot]))
if self.cohesiveeng:
backend.addArrayValues('x_openkim_frame_sequence_cohesive_energy_frames', np.array([
i for i in self.singleConfCalcs]))
@@ -234,8 +234,8 @@ class OpenkimContext(object):
backend.addArrayValues(
'x_openkim_frame_sequence_cohesive_energy', np.asarray([self.cohesiveeng]))
backend.addArrayValues('frame_sequence_time', np.array([0. for i in self.singleConfCalcs]))
- backend.addValue("frame_sequence_to_sampling_ref", parser.gidSections["section_sampling_method"])
- backend.addArrayValues("frame_sequence_local_frames_ref", np.asarray(self.singleConfCalcs))
+ backend.addValue("frame_sequence_to_sampling_method_ref", parser.gidSections["section_sampling_method"])
+ backend.addArrayValues("frame_sequence_to_frames_ref", np.asarray(self.singleConfCalcs))
def onEnd_calculation(self, parser, kimquery, step=0):
backend = parser.backend
@@ -255,12 +255,12 @@ class OpenkimContext(object):
backend.addValue("energy_total", float(self.cohesivepot[int(step)]))
backend.addValue("energy_potential", float(self.cohesivepot[int(step)]))
if zeroTemp:
- backend.addValue("energy_total_T0", float(self.cohesivepot[int(step)]))
+ backend.addValue("energy_total_t0", float(self.cohesivepot[int(step)]))
else:
backend.addValue("energy_total", float(self.cohesivepot))
backend.addValue("energy_potential", float(self.cohesivepot))
if zeroTemp:
- backend.addValue("energy_total_T0", float(self.cohesivepot))
+ backend.addValue("energy_total_t0", float(self.cohesivepot))
if 'cauchy-stress.si-value' in kimquery:
cstress = kimquery['cauchy-stress.si-value']
f = np.zeros((3,3))
diff --git a/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala b/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala
index 27698c6..ace6d7a 100644
--- a/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/OpenkimParser.scala
@@ -30,7 +30,7 @@ object OpenkimParser extends SimpleExternalParserGenerator(
"parser-openkim/setup_paths.py",
"nomad_meta_info/public.nomadmetainfo.json",
"nomad_meta_info/common.nomadmetainfo.json",
- "nomad_meta_info/meta_types.nomadmetainfo.json",
+ "nomad_meta_info/meta.nomadmetainfo.json",
"nomad_meta_info/openkim.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(
--
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