diff --git a/parser/parser-tinker/TINKERDictionary.py b/parser/parser-tinker/TINKERDictionary.py
index db0fc89c2802fb1d4d9df077d87148b2fe6a0dd9..2b5d2ac6e41b38b74fded88d1180ecd032915923 100644
--- a/parser/parser-tinker/TINKERDictionary.py
+++ b/parser/parser-tinker/TINKERDictionary.py
@@ -388,7 +388,7 @@ def get_updateDictionary(self, defname):
# 'settings_geometry_optimization' : MetaInfoMap(startpage),
# 'settings_metadynamics' : MetaInfoMap(startpage),
# 'settings_molecular_dynamics' : MetaInfoMap(startpage),
-# 'settings_Monte_Carlo' : MetaInfoMap(startpage),
+# 'settings_monte_carlo' : MetaInfoMap(startpage),
# 'geometry_optimization_energy_change' : MetaInfoMap(startpage,
# depends={
# '' : {'imin' : '1'},
@@ -603,9 +603,9 @@ def get_updateDictionary(self, defname):
# depends=[{'assign' : 'Force Field'}],
# lookupdict=self.mddataDict
# ),
- 'energy_T0_per_atom' : MetaInfoMap(startpage),
- 'energy_total_T0_per_atom' : MetaInfoMap(startpage),
- 'energy_total_T0' : MetaInfoMap(startpage,
+ 'energy_t0_per_atom' : MetaInfoMap(startpage),
+ 'energy_total_t0_per_atom' : MetaInfoMap(startpage),
+ 'energy_total_t0' : MetaInfoMap(startpage,
depends=[{'value' : 'E Potential'}],
valtype='float',
unitdict=self.unitDict,
@@ -624,7 +624,7 @@ def get_updateDictionary(self, defname):
'hessian_matrix' : MetaInfoMap(startpage),
'single_configuration_calculation_converged' : MetaInfoMap(startpage),
'single_configuration_calculation_to_system_ref' : MetaInfoMap(startpage),
- 'single_configuration_to_calculation_method_ref' : MetaInfoMap(startpage),
+ 'single_configuration_calculation_to_method_ref' : MetaInfoMap(startpage),
'time_calculation' : MetaInfoMap(startpage),
'time_single_configuration_calculation_cpu1_end' : MetaInfoMap(startpage),
'time_single_configuration_calculation_cpu1_start' : MetaInfoMap(startpage),
@@ -647,14 +647,14 @@ def get_updateDictionary(self, defname):
# section_single_energy_van_der_Waals of section_single_configuration_calculation
singlevdw = {
- 'energy_van_der_Waals_value' : MetaInfoMap(startpage,
+ 'energy_van_der_waals_value' : MetaInfoMap(startpage,
depends=[{'value' : 'E Vdw'}],
lookupdict=self.mddataDict,
valtype='float',
unitdict=self.unitDict,
unit='kcal/mol',
#autoSections=True,
- activeSections=['section_energy_van_der_Waals']
+ activeSections=['section_energy_van_der_waals']
),
}
@@ -705,13 +705,13 @@ def get_updateDictionary(self, defname):
# Definitions for section_frame_sequence
# ------------------------------------------
frameseq = {
- #'frame_sequence_conserved_quantity_frames' : MetaInfoMap(startpage,
+ #'xxx_to_rm_frame_sequence_conserved_quantity_frames' : MetaInfoMap(startpage,
# depends=[{'store' : 'TS'}],
# valtype='int',
# lookupdict=self.mddataDict
# ),
#'frame_sequence_conserved_quantity_stats' : MetaInfoMap(startpage),
- #'frame_sequence_conserved_quantity' : MetaInfoMap(startpage,
+ #'xxx_conserved_quantity' : MetaInfoMap(startpage,
# depends=[{'store' : ''}],
# valtype='float',
# unitdict=self.unitDict,
@@ -720,27 +720,27 @@ def get_updateDictionary(self, defname):
# ),
'frame_sequence_continuation_kind' : MetaInfoMap(startpage),
'frame_sequence_external_url' : MetaInfoMap(startpage),
- 'frame_sequence_kinetic_energy_frames' : MetaInfoMap(startpage,
+ 'xxx_to_rm_frame_sequence_kinetic_energy_frames' : MetaInfoMap(startpage,
depends=[{'store' : 'MD Step'}],
valtype='int',
lookupdict=self.mddataDict
),
'frame_sequence_kinetic_energy_stats' : MetaInfoMap(startpage),
- 'frame_sequence_kinetic_energy' : MetaInfoMap(startpage,
+ 'xxx_kinetic_energy' : MetaInfoMap(startpage,
depends=[{'store' : 'E Kinetic'}],
valtype='float',
unitdict=self.unitDict,
unit='kcal/mol',
lookupdict=self.mddataDict
),
- 'frame_sequence_local_frames_ref' : MetaInfoMap(startpage),
- 'frame_sequence_potential_energy_frames' : MetaInfoMap(startpage,
+ 'frame_sequence_to_frames_ref' : MetaInfoMap(startpage),
+ 'xxx_to_rm_frame_sequence_potential_energy_frames' : MetaInfoMap(startpage,
depends=[{'store' : 'MD Step'}],
valtype='int',
lookupdict=self.mddataDict
),
'frame_sequence_potential_energy_stats' : MetaInfoMap(startpage),
- 'frame_sequence_potential_energy' : MetaInfoMap(startpage,
+ 'xxx_potential_energy' : MetaInfoMap(startpage,
depends=[{'store' : 'E Potential'}],
valtype='float',
unitdict=self.unitDict,
@@ -759,13 +759,13 @@ def get_updateDictionary(self, defname):
# unit='atmosphere',
# lookupdict=self.mddataDict
# ),
- 'frame_sequence_pressure_frames' : MetaInfoMap(startpage,
+ 'xxx_to_rm_frame_sequence_pressure_frames' : MetaInfoMap(startpage,
depends=[{'store' : 'MD Step'}],
valtype='int',
lookupdict=self.mddataDict
),
'frame_sequence_pressure_stats' : MetaInfoMap(startpage),
- 'frame_sequence_pressure' : MetaInfoMap(startpage,
+ 'xxx_instant_pressure' : MetaInfoMap(startpage,
depends=[{'store' : 'Pres'}],
valtype='float',
unitdict=self.unitDict,
@@ -784,13 +784,13 @@ def get_updateDictionary(self, defname):
# unit='Kelvin',
# lookupdict=self.mddataDict
# ),
- 'frame_sequence_temperature_frames' : MetaInfoMap(startpage,
+ 'xxx_to_rm_frame_sequence_temperature_frames' : MetaInfoMap(startpage,
depends=[{'store' : 'MD Step'}],
valtype='int',
lookupdict=self.mddataDict
),
'frame_sequence_temperature_stats' : MetaInfoMap(startpage),
- 'frame_sequence_temperature' : MetaInfoMap(startpage,
+ 'xxx_instant_temperature' : MetaInfoMap(startpage,
depends=[{'store' : 'Temp'}],
valtype='float',
unitdict=self.unitDict,
@@ -1001,7 +1001,7 @@ def get_updateDictionary(self, defname):
# unit='kilo-joule/mol',
# lookupdict=self.mddataDict
# ),
- #'frame_sequence_to_sampling_ref' : MetaInfoMap(startpage),
+ #'frame_sequence_to_sampling_method_ref' : MetaInfoMap(startpage),
'geometry_optimization_converged' : MetaInfoMap(startpage,
depends=[
{'test' : [["MINI", " is not None"],
@@ -1020,7 +1020,7 @@ def get_updateDictionary(self, defname):
# value=(lambda x: np.array(x['val']).flatten().shape[0] if(
# x is not None and x['val'] is not None) else None)(
# self.metaStorage.fetchAttrValue(
- # 'frame_sequence_conserved_quantity_frames'
+ # 'xxx_to_rm_frame_sequence_conserved_quantity_frames'
# )
# )
# ),
@@ -1028,7 +1028,7 @@ def get_updateDictionary(self, defname):
value=(lambda x: np.array(x['val']).flatten().shape[0] if(
x is not None and x['val'] is not None) else None)(
self.metaStorage.fetchAttrValue(
- 'frame_sequence_potential_energy_frames'
+ 'xxx_to_rm_frame_sequence_potential_energy_frames'
)
)
),
@@ -1036,7 +1036,7 @@ def get_updateDictionary(self, defname):
value=(lambda x: np.array(x['val']).flatten().shape[0] if(
x is not None and x['val'] is not None) else None)(
self.metaStorage.fetchAttrValue(
- 'frame_sequence_kinetic_energy_frames'
+ 'xxx_to_rm_frame_sequence_kinetic_energy_frames'
)
)
),
@@ -1045,7 +1045,7 @@ def get_updateDictionary(self, defname):
value=(lambda x: np.array(x['val']).flatten().shape[0] if(
x is not None and x['val'] is not None) else None)(
self.metaStorage.fetchAttrValue(
- 'frame_sequence_potential_energy_frames'
+ 'xxx_to_rm_frame_sequence_potential_energy_frames'
)
)
),
@@ -1054,7 +1054,7 @@ def get_updateDictionary(self, defname):
value=(lambda x: np.array(x['val']).flatten().shape[0] if(
x is not None and x['val'] is not None) else None)(
self.metaStorage.fetchAttrValue(
- 'frame_sequence_pressure_frames'
+ 'xxx_to_rm_frame_sequence_pressure_frames'
)
)
),
@@ -1063,7 +1063,7 @@ def get_updateDictionary(self, defname):
value=(lambda x: np.array(x['val']).flatten().shape[0] if(
x is not None and x['val'] is not None) else None)(
self.metaStorage.fetchAttrValue(
- 'frame_sequence_temperature_frames'
+ 'xxx_to_rm_frame_sequence_temperature_frames'
)
)
),
@@ -1188,7 +1188,7 @@ def get_updateDictionary(self, defname):
'number_of_symmetry_operations' : MetaInfoMap(startpage),
'reduced_symmetry_matrices' : MetaInfoMap(startpage),
'reduced_symmetry_translations' : MetaInfoMap(startpage),
- 'SC_matrix' : MetaInfoMap(startpage),
+ 'sc_matrix' : MetaInfoMap(startpage),
'spacegroup_3D_choice' : MetaInfoMap(startpage),
'spacegroup_3D_hall' : MetaInfoMap(startpage),
'spacegroup_3D_international' : MetaInfoMap(startpage),
diff --git a/parser/parser-tinker/TINKERParser.py b/parser/parser-tinker/TINKERParser.py
index 70354e9f6e068919d29803ba42ea1751cfe032e2..28a3be69b57e2e0cb57c2b4b139e0a09a2b3fbc8 100644
--- a/parser/parser-tinker/TINKERParser.py
+++ b/parser/parser-tinker/TINKERParser.py
@@ -59,7 +59,7 @@ class TINKERParser(SmartParser.ParserBase):
# dictionary of energy values, which are tracked between SCF iterations and written after convergence
self.totalEnergyList = {
'energy_electrostatic': None,
- 'energy_total_T0_per_atom': None,
+ 'energy_total_t0_per_atom': None,
'energy_free_per_atom': None,
}
SmartParser.ParserBase.__init__(
@@ -268,8 +268,8 @@ class TINKERParser(SmartParser.ParserBase):
self.metaStorage.updateBackend(backend.superBackend,
startsection=['section_frame_sequence'],
autoopenclose=False)
- backend.addValue("frame_sequence_to_sampling_ref", self.secSamplingGIndex)
- backend.addArrayValues("frame_sequence_local_frames_ref", np.asarray(self.singleConfCalcs))
+ backend.addValue("frame_sequence_to_sampling_method_ref", self.secSamplingGIndex)
+ backend.addArrayValues("frame_sequence_to_frames_ref", np.asarray(self.singleConfCalcs))
backend.closeSection("section_frame_sequence", frameSequenceGIndex)
# reset all variables
@@ -905,16 +905,16 @@ class TINKERParser(SmartParser.ParserBase):
section_singlevdw_Dict = get_updateDictionary(self, 'singlevdw')
#updateDictVDW = {
# 'startSection' : [
- # ['section_energy_van_der_Waals']],
+ # ['section_energy_van_der_waals']],
# #'muteSections' : [['section_sampling_method']],
# 'dictionary' : section_singlevdw_Dict
# }
- #self.secVDWGIndex = backend.superBackend.openSection("section_energy_van_der_Waals")
+ #self.secVDWGIndex = backend.superBackend.openSection("section_energy_van_der_waals")
#self.metaStorage.update(updateDictVDW)
#self.metaStorage.updateBackend(backend.superBackend,
- # startsection=['section_energy_van_der_Waals'],
+ # startsection=['section_energy_van_der_waals'],
# autoopenclose=False)
- #backend.superBackend.closeSection("section_energy_van_der_Waals", self.secVDWGIndex)
+ #backend.superBackend.closeSection("section_energy_van_der_waals", self.secVDWGIndex)
section_singlecalc_Dict = get_updateDictionary(self, 'singleconfcalc')
updateDict = {
'startSection' : [
@@ -931,7 +931,7 @@ class TINKERParser(SmartParser.ParserBase):
#if callable(pos_obj):
if self.trajectory.forces is not None:
# Forces in PDB/TINKER binary/DCD files are stored in kcal/mol/A
- SloppyBackend.addArrayValues('atom_forces', np.transpose(np.asarray(
+ SloppyBackend.addArrayValues('atom_forces_xxx', np.transpose(np.asarray(
self.metaStorage.convertUnits(
self.atompositions.velocities, "kilo-joule/(mol*nano-meter)", self.unitDict))))
# need to transpose array since its shape is [number_of_atoms,3] in the metadata
diff --git a/src/main/scala/eu/nomad_lab/parsers/TinkerParser.scala b/src/main/scala/eu/nomad_lab/parsers/TinkerParser.scala
index aeeda762df6d131e5c8955b8a37e05f3cc28a15b..22ebffd1b60931f2b63cd45ade6145d7abb760ec 100644
--- a/src/main/scala/eu/nomad_lab/parsers/TinkerParser.scala
+++ b/src/main/scala/eu/nomad_lab/parsers/TinkerParser.scala
@@ -48,7 +48,7 @@ object TinkerParser extends SimpleExternalParserGenerator(
"parser-tinker/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/tinker.nomadmetainfo.json"
) ++ DefaultPythonInterpreter.commonFiles(),
dirMap = Map(