diff --git a/parser/parser-elastic/elastic_parser_input_exciting.py b/parser/parser-elastic/elastic_parser_input_exciting.py new file mode 100644 index 0000000000000000000000000000000000000000..63b69f08b8be3b89afc4e7d10e67a10e423e7210 --- /dev/null +++ b/parser/parser-elastic/elastic_parser_input_exciting.py @@ -0,0 +1,80 @@ +# Copyright 2016-2018 The NOMAD Developers Group +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +# Main author and maintainer: Lorenzo Pardini <loren.pard@gmail.com> +import xml.sax +import logging +import numpy as np +from nomadcore.unit_conversion.unit_conversion import convert_unit_function +from nomadcore.unit_conversion.unit_conversion import convert_unit +from nomadcore.unit_conversion import unit_conversion + +class InputHandler(xml.sax.handler.ContentHandler): + + def __init__(self, backend): + self.backend = backend + self.inputSectionGIndex = -1 + self.basevect = [] + self.latticeDummy = '' + self.CurrentData = '' + self.atomCoor = [] + self.atomCoorDummy = [] + self.speciesfileDummy = '' + self.speciesfile = [] + self.scale = 1 + self.cell = [] + self.cellDummy = [] + + def endDocument(self): + bohr_to_m = convert_unit(1, "bohr", "m") + for i in range(0,len(self.cellDummy)): + for j in range(0,3): + self.cell[i].append(float(self.cellDummy[i][j])*self.scale*bohr_to_m) + self.backend.addValue("lattice_vectors", self.cell) + self.backend.addValue('atom_positions',self.atomCoor) + for i in range(0,len(self.atomCoor)): + self.speciesfile.append(self.speciesfileDummy) + self.backend.addValue("atom_labels", self.speciesfile) + def startElement(self, name, attrs): + self.CurrentData = name + if name == "crystal": + self.scale = float(attrs.getValue('scale')) + elif name == 'species': + self.speciesfileDummy = attrs.getValue('speciesfile')[:-4] + elif name == 'atom': + self.atomCoorDummy = attrs.getValue('coord').split() + for j in range(0,3): + self.atomCoorDummy[j]=float(self.atomCoorDummy[j]) + self.atomCoor.append(self.atomCoorDummy) + else: + pass + + def endElement(self, name): + pass + + def characters(self, content): + if self.CurrentData == 'basevect': + self.latticeDummy = content + lattice = self.latticeDummy.split() + if lattice != []: + self.cellDummy.append(lattice) + self.cell.append([]) + else: + pass + +def parseInput(inF, backend): + handler = InputHandler(backend) + logging.error("will parse") + xml.sax.parse(inF, handler) + logging.error("did parse") diff --git a/parser/parser-elastic/elastic_parser_input_wien2k.py b/parser/parser-elastic/elastic_parser_input_wien2k.py new file mode 100644 index 0000000000000000000000000000000000000000..63b69f08b8be3b89afc4e7d10e67a10e423e7210 --- /dev/null +++ b/parser/parser-elastic/elastic_parser_input_wien2k.py @@ -0,0 +1,80 @@ +# Copyright 2016-2018 The NOMAD Developers Group +# +# Licensed under the Apache License, Version 2.0 (the "License"); +# you may not use this file except in compliance with the License. +# You may obtain a copy of the License at +# +# http://www.apache.org/licenses/LICENSE-2.0 +# +# Unless required by applicable law or agreed to in writing, software +# distributed under the License is distributed on an "AS IS" BASIS, +# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied. +# See the License for the specific language governing permissions and +# limitations under the License. +# +# Main author and maintainer: Lorenzo Pardini <loren.pard@gmail.com> +import xml.sax +import logging +import numpy as np +from nomadcore.unit_conversion.unit_conversion import convert_unit_function +from nomadcore.unit_conversion.unit_conversion import convert_unit +from nomadcore.unit_conversion import unit_conversion + +class InputHandler(xml.sax.handler.ContentHandler): + + def __init__(self, backend): + self.backend = backend + self.inputSectionGIndex = -1 + self.basevect = [] + self.latticeDummy = '' + self.CurrentData = '' + self.atomCoor = [] + self.atomCoorDummy = [] + self.speciesfileDummy = '' + self.speciesfile = [] + self.scale = 1 + self.cell = [] + self.cellDummy = [] + + def endDocument(self): + bohr_to_m = convert_unit(1, "bohr", "m") + for i in range(0,len(self.cellDummy)): + for j in range(0,3): + self.cell[i].append(float(self.cellDummy[i][j])*self.scale*bohr_to_m) + self.backend.addValue("lattice_vectors", self.cell) + self.backend.addValue('atom_positions',self.atomCoor) + for i in range(0,len(self.atomCoor)): + self.speciesfile.append(self.speciesfileDummy) + self.backend.addValue("atom_labels", self.speciesfile) + def startElement(self, name, attrs): + self.CurrentData = name + if name == "crystal": + self.scale = float(attrs.getValue('scale')) + elif name == 'species': + self.speciesfileDummy = attrs.getValue('speciesfile')[:-4] + elif name == 'atom': + self.atomCoorDummy = attrs.getValue('coord').split() + for j in range(0,3): + self.atomCoorDummy[j]=float(self.atomCoorDummy[j]) + self.atomCoor.append(self.atomCoorDummy) + else: + pass + + def endElement(self, name): + pass + + def characters(self, content): + if self.CurrentData == 'basevect': + self.latticeDummy = content + lattice = self.latticeDummy.split() + if lattice != []: + self.cellDummy.append(lattice) + self.cell.append([]) + else: + pass + +def parseInput(inF, backend): + handler = InputHandler(backend) + logging.error("will parse") + xml.sax.parse(inF, handler) + logging.error("did parse") diff --git a/parser/parser-elastic/parser_elastic.py b/parser/parser-elastic/parser_elastic.py index b779ecd4b9a599446ca675f204eb4afafd34cf94..568ec9548c9ce664e5ead9b211742d32fd1651cc 100644 --- a/parser/parser-elastic/parser_elastic.py +++ b/parser/parser-elastic/parser_elastic.py @@ -21,13 +21,14 @@ from nomadcore.parser_backend import JsonParseEventsWriterBackend from nomadcore.simple_parser import mainFunction from nomadcore.simple_parser import SimpleMatcher as SM from nomadcore.local_meta_info import loadJsonFile, InfoKindEl -import os, sys, json, elastic_parser_input +import os, sys, json, elastic_parser_input_exciting, elastic_parser_input_wien2k +from pathlib import Path class SampleContext(object): def __init__(self): -# self.mainFileUri = sys.argv[1] #exciting !!!!!!LOCAL HOME!!!!!!!! - self.mainFileUri = sys.argv[2] #exciting !!! FOR NOMAD URI nmd:// or sbt -> zip file!!!!!!!! +# self.mainFileUri = sys.argv[1] #exciting !!!!!!LOCAL HOME!!!!!!!! OKOKOKOK + self.mainFileUri = sys.argv[2] #exciting !!! FOR NOMAD URI nmd:// or sbt -> zip file!!!!!!!! OKOKKOOK self.parser = None self.mainFilePath = None self.mainFile = None @@ -55,27 +56,58 @@ class SampleContext(object): def onClose_section_run(self, backend, gIndex, section): backend.addValue('program_name', 'elastic') + backend.addValue('program_version', '1.0') def onClose_section_system(self, backend, gIndex, section): backend.addArrayValues('configuration_periodic_dimensions', np.asarray([True, True, True])) self.SGN = int(section["x_elastic_space_group_number"][0]) mainFile = self.parser.fIn.fIn.name - dirPath = os.path.dirname(mainFile) #####exciting sbt -> zip file#### YES ?????????? sure???? check first + dirPath = os.path.dirname(mainFile) #####exciting sbt -> zip file#### YES ?????????? sure???? check first OKOKOKKO self.mainFile = self.parser.fIn.name #####exciting sbt -> zip file#### YES self.mainFilePath = self.mainFile[0:-12] #####exciting sbt -> zip file#### YES # print("self.mainFileUri=",self.mainFileUri) -# dirPath = self.mainFileUri[0:-12] #####exciting LOCAL HOME or from NOMAD URI nmd:// ####### YES +# dirPath = self.mainFileUri[0:-12] #####exciting LOCAL HOME or from NOMAD URI nmd:// ####### YES OKOKOKOK # print("dirPath=",dirPath) # for files in os.listdir(self.mainFilePath): for files in os.listdir(dirPath): if files[-3:] == "xml": inputFile = files - else: - pass - os.chdir(self.mainFilePath) + os.chdir(self.mainFilePath) + with open(inputFile) as f: + elastic_parser_input_exciting.parseInput(f, backend) + elif files[-6:] == "struct": + inputFile = files + os.chdir(self.mainFilePath) +# structSuperContext = elastic_parser_input_wien2k.Wien2kStructContext() +# structParser = AncillaryParser( +# fileDescription = elastic_parser_input_wien2k.buildStructureMatchers(), +# parser = self.parser, +# cachingLevelForMetaName = elastic_parser_input_wien2k.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore), +# superContext = structSuperContext) + with open(inputFile) as g: + while 1: + s = g.readline() + if not s: break + s = s.strip() +# print("s===",s) +# structParser.parseFile(fIn) +# elastic_parser_input_wien2k.parseInput(f, backend) +# +# if os.path.exists(fName): +# structSuperContext = wien2k_parser_struct.Wien2kStructContext() +# structParser = AncillaryParser( +# fileDescription = wien2k_parser_struct.buildStructureMatchers(), +# parser = self.parser, +# cachingLevelForMetaName = wien2k_parser_struct.get_cachingLevelForMetaName(self.metaInfoEnv, CachingLevel.PreOpenedIgnore), +# superContext = structSuperContext) +# +# with open(fName) as fIn: +# structParser.parseFile(fIn) +#####come era prima di wien pass +#####come era prima di wien os.chdir(self.mainFilePath) # os.chdir(dirPath) - with open(inputFile) as f: - elastic_parser_input.parseInput(f, backend) +#####come era prima di wien with open(inputFile) as f: +#####come era prima di wien elastic_parser_input.parseInput(f, backend) # print(os.listdir(dirPath)) # if os.path.exist([-3:]) == "xml": # inputFile = os.path.exist() @@ -132,18 +164,28 @@ class SampleContext(object): if (i<10): if elCode[0] == 'exciting': ext_uri.append(self.mainFilePath + 'Dst0' + str(j) + '/Dst0' + str(j) + '_0' + str(i) + '/INFO.OUT') - elif elCode[0] == 'WIEN2K': - pass + elif elCode[0] == 'WIEN': + ext_uri.append(self.mainFilePath + 'Dst0' + str(j) + '/Dst0' + str(j) + '_0' + str(i) + '/Dst0'+ str(j) + '_0' + str(i) + '_Converged.scf') +# pass elif elCode[0] == 'ESPRESSO': pass #####################above: to be repeated below for the wien2k and QE################ else: - ext_uri.append(self.mainFilePath + 'Dst0' + str(j) + '/Dst0' + str(j) + '_' + str(i) + '/INFO.OUT') + if elCode[0] == 'exciting': + ext_uri.append(self.mainFilePath + 'Dst0' + str(j) + '/Dst0' + str(j) + '_' + str(i) + '/INFO.OUT') + elif elCode[0] == 'WIEN': + ext_uri.append(self.mainFilePath + 'Dst0' + str(j) + '/Dst0' + str(j) + '_' + str(i) + '/Dst0' + str(j) + '_' + str(i) + '_Converged.scf') else: if (i<10): - ext_uri.append(self.mainFilePath + 'Dst' + str(j) + '/Dst' + str(j) + '_0' + str(i) + '/INFO.OUT') + if elCode[0] == 'exciting': + ext_uri.append(self.mainFilePath + 'Dst' + str(j) + '/Dst' + str(j) + '_0' + str(i) + '/INFO.OUT') + elif elCode[0] == 'WIEN': + ext_uri.append(self.mainFilePath + 'Dst' + str(j) + '/Dst' + str(j) + '_0' + str(i) + '/Dst' + str(j) + '_0' + str(i) + '_Converged.scf') else: - ext_uri.append(self.mainFilePath + 'Dst' + str(j) + '/Dst' + str(j) + '_' + str(i) + '/INFO.OUT') + if elCode[0] == 'exciting': + ext_uri.append(self.mainFilePath + 'Dst' + str(j) + '/Dst' + str(j) + '_' + str(i) + '/INFO.OUT') + elif elCode[0] == 'WIEN': + ext_uri.append(self.mainFilePath + 'Dst' + str(j) + '/Dst' + str(j) + '_' + str(i) +'/Dst' + str(j) + '_' + str(i) + '_Converged.scf') for ref in ext_uri: refGindex = backend.openSection("section_calculation_to_calculation_refs") backend.addValue("calculation_to_calculation_external_url", ref) @@ -171,23 +213,93 @@ class SampleContext(object): ###############ADDED BELOW################### # -# cur_dir = os.getcwd() + + cur_dir = os.getcwd() # print("cur_dir=", cur_dir) # ##############ADDED ABOVE#################### os.chdir(Dstn) - f = open(Dstn+'-Energy.dat', 'r') - while 1: - s = f.readline() - if not s: break - s = s.strip() - dummy_eta, dummy_energy = s.split() - eta[-1].append(float(dummy_eta)) - energy[-1].append(float(dummy_energy)*ha_per_joule) - os.chdir('../') - + cur_dir = os.getcwd() +# print("cur_dir=", cur_dir) + +# my_file_exc = '/' + Dstn+'-Energy.dat' +# my_file_wien = '/' +Dstn+'_Energy.dat' +# my_file_exciting = Path('my_file_exc') +# my_file_wien2k = Path('my_file_wien') + +# print("my_file_exc=",my_file_exc) +# print("my_file_wien=",my_file_wien) +# print("my_file_exciting=",my_file_exciting) +# print("my_file_wien2k=",my_file_wien2k) +# cur_dir = os.getcwd() +# print("cur_dir=", cur_dir) +# print(my_file_exciting.exists()) +# print(my_file_wien2k.exists()) + +# print("elCode[0]=",elCode[0]) + if elCode[0] == 'exciting': +# print("ooooooooooexciting") + f = open(Dstn+'-Energy.dat', 'r') + while 1: + s = f.readline() + if not s: break + s = s.strip() + dummy_eta, dummy_energy = s.split() +# print("dummy_eta=",dummy_eta) +# print("dummy_energy=",dummy_energy) + eta[-1].append(float(dummy_eta)) + energy[-1].append(float(dummy_energy)*ha_per_joule) + os.chdir('../') + + elif elCode[0] == 'WIEN': +# print("oooooooooooowien2k") + f = open(Dstn+'_Energy.dat', 'r') + while 1: + s = f.readline() + if not s: break + s = s.strip() + dummy_eta, dummy_energy = s.split() +# print("dummy_eta=",dummy_eta) +# print("dummy_energy=",dummy_energy) + eta[-1].append(float(dummy_eta)) + energy[-1].append(float(dummy_energy)*ha_per_joule) + os.chdir('../') + + else: + os.chdir('../') + +# try: # WIEN2k +# f = open(Dstn+'_Energy.dat', 'r') +# while 1: +# s = f.readline() +# if not s: break +# s = s.strip() +# dummy_eta, dummy_energy = s.split() +# print("dummy_eta=",dummy_eta) +# print("dummy_energy=",dummy_energy) +# eta[-1].append(float(dummy_eta)) +# energy[-1].append(float(dummy_energy)*ha_per_joule) +# os.chdir('../') +# except FileNotFoundError: +# os.chdir('../') + + # try: # exciting + # f = open(Dstn+'-Energy.dat', 'r') + # while 1: + # s = f.readline() + # if not s: break +# s = s.strip() +# dummy_eta, dummy_energy = s.split() + # print("dummy_eta=",dummy_eta) + # print("dummy_energy=",dummy_energy) + # eta[-1].append(float(dummy_eta)) + # energy[-1].append(float(dummy_energy)*ha_per_joule) + # os.chdir('../') + # except FileNotFoundError: + # os.chdir('../') +# os.chdir('../') +# print("and now?",os.getcwd()) defTyp = [] f = open('Distorted_Parameters','r') @@ -211,113 +323,122 @@ class SampleContext(object): # backend.addValue("x_elastic_energy_strain_eta_values", eta) # backend.addValue("x_elastic_energy_strain_energy_values", energy) # backend.closeSection("x_elastic_section_single_configuration_calculation", elasticGIndex) - os.chdir('Energy-vs-Strain') - d2E6_val = [] - d2E4_val = [] - d2E2_val = [] - d2E6_eta = [] - d2E4_eta = [] - d2E2_eta = [] - d2E_val_tot = [] - d2E_eta_tot = [] - - for i in range(1, ECs+1): - d2E_val_tot.append([]) - d2E_eta_tot.append([]) - if (i<10): - if ordr == 2: - Dstn = 'Dst0'+ str(i) + '_d2E.dat' - elif ordr == 3: - Dstn = 'Dst0'+ str(i) + '_d3E.dat' - f = open (Dstn,'r') - while 1: - s = f.readline() - if not s: break - s = s.strip() - if "order" in s.split(): - d2E_val_tot[-1].append([]) - d2E_eta_tot[-1].append([]) - elif len(s) >= 30: - d2E_eta, d2E_values = s.split() - d2E_val_tot[-1][-1].append(float(d2E_values)*giga) - d2E_eta_tot[-1][-1].append(float(d2E_eta)) - f.close() - else: - if ordr == 2: - Dstn = 'Dst' + str(i) + '_d2E.dat' - elif ordr == 3: - Dstn = 'Dst'+ str(i) + '_d3E.dat' - f = open (Dstn,'r') - while 1: - s = f.readline() - if not s: break - s = s.strip() - if "order" in s.split(): - d2E_val_tot[-1].append([]) - d2E_eta_tot[-1].append([]) - elif len(s) >= 30: - d2E_eta, d2E_values = s.split() - d2E_val_tot[-1][-1].append(float(d2E_values)*giga) - d2E_eta_tot[-1][-1].append(float(d2E_eta)) - f.close() - d2E6_val.append(d2E_val_tot[i-1][0]) - d2E4_val.append(d2E_val_tot[i-1][1]) - d2E2_val.append(d2E_val_tot[i-1][2]) - d2E6_eta.append(d2E_eta_tot[i-1][0]) - d2E4_eta.append(d2E_eta_tot[i-1][1]) - d2E2_eta.append(d2E_eta_tot[i-1][2]) - CrossVal6_val = [] - CrossVal4_val = [] - CrossVal2_val = [] - CrossVal_val_tot = [] - - CrossVal6_eta = [] - CrossVal4_eta = [] - CrossVal2_eta = [] - CrossVal_eta_tot = [] + my_file = Path("Energy-vs-Strain") +# print("ooooo",my_file.exists()) + if my_file.is_dir(): +# print("esiste! :-)") +# else: +# print("non esiste :-(") + os.chdir('Energy-vs-Strain') + + d2E6_val = [] + d2E4_val = [] + d2E2_val = [] + d2E6_eta = [] + d2E4_eta = [] + d2E2_eta = [] + d2E_val_tot = [] + d2E_eta_tot = [] + + for i in range(1, ECs+1): + d2E_val_tot.append([]) + d2E_eta_tot.append([]) + if (i<10): + if ordr == 2: + Dstn = 'Dst0'+ str(i) + '_d2E.dat' + elif ordr == 3: + Dstn = 'Dst0'+ str(i) + '_d3E.dat' + f = open (Dstn,'r') + while 1: + s = f.readline() + if not s: break + s = s.strip() + if "order" in s.split(): + d2E_val_tot[-1].append([]) + d2E_eta_tot[-1].append([]) + elif len(s) >= 30: + d2E_eta, d2E_values = s.split() + d2E_val_tot[-1][-1].append(float(d2E_values)*giga) + d2E_eta_tot[-1][-1].append(float(d2E_eta)) + f.close() + else: + if ordr == 2: + Dstn = 'Dst' + str(i) + '_d2E.dat' + elif ordr == 3: + Dstn = 'Dst'+ str(i) + '_d3E.dat' + f = open (Dstn,'r') + while 1: + s = f.readline() + if not s: break + s = s.strip() + if "order" in s.split(): + d2E_val_tot[-1].append([]) + d2E_eta_tot[-1].append([]) + elif len(s) >= 30: + d2E_eta, d2E_values = s.split() + d2E_val_tot[-1][-1].append(float(d2E_values)*giga) + d2E_eta_tot[-1][-1].append(float(d2E_eta)) + f.close() + d2E6_val.append(d2E_val_tot[i-1][0]) + d2E4_val.append(d2E_val_tot[i-1][1]) + d2E2_val.append(d2E_val_tot[i-1][2]) + d2E6_eta.append(d2E_eta_tot[i-1][0]) + d2E4_eta.append(d2E_eta_tot[i-1][1]) + d2E2_eta.append(d2E_eta_tot[i-1][2]) + CrossVal6_val = [] + CrossVal4_val = [] + CrossVal2_val = [] + CrossVal_val_tot = [] + + CrossVal6_eta = [] + CrossVal4_eta = [] + CrossVal2_eta = [] + CrossVal_eta_tot = [] + + for i in range(1, ECs+1): + CrossVal_val_tot.append([]) + CrossVal_eta_tot.append([]) + if (i<10): + DstnCV = 'Dst0'+ str(i) + '_CVe.dat' + f = open (DstnCV,'r') + while 1: + s = f.readline() + if not s: break + s = s.strip() + if "order" in s.split(): + CrossVal_val_tot[-1].append([]) + CrossVal_eta_tot[-1].append([]) + elif len(s) >= 20 and s.split()[0] != '#': + CrossVal_eta, CrossVal_values = s.split() + CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule) + CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta)) + f.close() + else: + DstnCV = 'Dst' + str(i) + '_CVe.dat' + f = open (Dstn,'r') + while 1: + s = f.readline() + if not s: break + s = s.strip() + if "order" in s.split(): + CrossVal_val_tot[-1].append([]) + CrossVal_eta_tot[-1].append([]) + elif len(s) >= 20 and s.split()[0] != '#': + CrossVal_eta, CrossVal_values = s.split() + CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule) + CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta)) + f.close() + CrossVal6_val.append(CrossVal_val_tot[i-1][0]) + CrossVal4_val.append(CrossVal_val_tot[i-1][1]) + CrossVal2_val.append(CrossVal_val_tot[i-1][2]) + CrossVal6_eta.append(CrossVal_eta_tot[i-1][0]) + CrossVal4_eta.append(CrossVal_eta_tot[i-1][1]) + CrossVal2_eta.append(CrossVal_eta_tot[i-1][2]) - for i in range(1, ECs+1): - CrossVal_val_tot.append([]) - CrossVal_eta_tot.append([]) - if (i<10): - DstnCV = 'Dst0'+ str(i) + '_CVe.dat' - f = open (DstnCV,'r') - while 1: - s = f.readline() - if not s: break - s = s.strip() - if "order" in s.split(): - CrossVal_val_tot[-1].append([]) - CrossVal_eta_tot[-1].append([]) - elif len(s) >= 20 and s.split()[0] != '#': - CrossVal_eta, CrossVal_values = s.split() - CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule) - CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta)) - f.close() - else: - DstnCV = 'Dst' + str(i) + '_CVe.dat' - f = open (Dstn,'r') - while 1: - s = f.readline() - if not s: break - s = s.strip() - if "order" in s.split(): - CrossVal_val_tot[-1].append([]) - CrossVal_eta_tot[-1].append([]) - elif len(s) >= 20 and s.split()[0] != '#': - CrossVal_eta, CrossVal_values = s.split() - CrossVal_val_tot[-1][-1].append(float(CrossVal_values)*ha_per_joule) - CrossVal_eta_tot[-1][-1].append(float(CrossVal_eta)) - f.close() - CrossVal6_val.append(CrossVal_val_tot[i-1][0]) - CrossVal4_val.append(CrossVal_val_tot[i-1][1]) - CrossVal2_val.append(CrossVal_val_tot[i-1][2]) - CrossVal6_eta.append(CrossVal_eta_tot[i-1][0]) - CrossVal4_eta.append(CrossVal_eta_tot[i-1][1]) - CrossVal2_eta.append(CrossVal_eta_tot[i-1][2]) - - os.chdir('../') + os.chdir('../') + else: + pass if ordr == 2: f = open ('ElaStic_'+str(ordr)+'nd.in','r') diff --git a/src/main/scala/eu/nomad_lab/parsers/ElasticParser.scala b/src/main/scala/eu/nomad_lab/parsers/ElasticParser.scala index 234625aa5772695067e01f0502b672e60e3aeb8a..6d9684b86f39bbb3838319f12f2402d146af0fe4 100644 --- a/src/main/scala/eu/nomad_lab/parsers/ElasticParser.scala +++ b/src/main/scala/eu/nomad_lab/parsers/ElasticParser.scala @@ -42,7 +42,8 @@ object ElasticParser extends SimpleExternalParserGenerator( resList = Seq( "parser-elastic/parser_elastic.py", "parser-elastic/setup_paths.py", - "parser-elastic/elastic_parser_input.py", + "parser-elastic/elastic_parser_input_wien2k.py", + "parser-elastic/elastic_parser_input_exciting.py", "nomad_meta_info/public.nomadmetainfo.json", "nomad_meta_info/common.nomadmetainfo.json", "nomad_meta_info/meta_types.nomadmetainfo.json",