From 75fcfc988ad75f1153685ba92996fc0fb4aff0c7 Mon Sep 17 00:00:00 2001 From: mikibonacci Date: Tue, 2 Jun 2020 16:07:12 +0000 Subject: [PATCH 1/5] bugifxing --- aiida_yambo/calculations/yambo.py | 7 +- aiida_yambo/parsers/ext_dep/yambofile.py | 23 +- aiida_yambo/parsers/parsers.py | 6 +- aiida_yambo/parsers/utils.py | 44 +- aiida_yambo/utils/parallel_namelists.py | 2 +- aiida_yambo/workflows/yamboconvergence.py | 6 + aiida_yambo/workflows/yamborestart.py | 3 + build/lib/aiida_yambo/calculations/yambo.py | 7 +- .../aiida_yambo/parsers/ext_dep/yambofile.py | 23 +- build/lib/aiida_yambo/parsers/parsers.py | 6 +- build/lib/aiida_yambo/parsers/utils.py | 43 +- .../aiida_yambo/utils/parallel_namelists.py | 2 +- build/lib/aiida_yambo/workflows/ht.py | 86 ++++ .../aiida_yambo/workflows/launch_script.py | 412 ++++++++++++++++++ .../aiida_yambo/workflows/yamboconvergence.py | 6 + .../lib/aiida_yambo/workflows/yamborestart.py | 3 + dist/aiida_yambo-1.1.1-py3.6.egg | Bin 0 -> 146191 bytes 17 files changed, 629 insertions(+), 50 deletions(-) create mode 100644 build/lib/aiida_yambo/workflows/ht.py create mode 100644 build/lib/aiida_yambo/workflows/launch_script.py create mode 100644 dist/aiida_yambo-1.1.1-py3.6.egg diff --git a/aiida_yambo/calculations/yambo.py b/aiida_yambo/calculations/yambo.py index 034788f26..f7133a11b 100644 --- a/aiida_yambo/calculations/yambo.py +++ b/aiida_yambo/calculations/yambo.py @@ -134,8 +134,7 @@ def define(cls,spec): def prepare_for_submission(self, tempfolder): - _dbs_accepted = {'gw0': 'ndb.QP', 'HF_and_locXC': 'ndb.HF_and_locXC', - 'ns.db1': 'ns.db1',} + _dbs_accepted = {'gw0': 'ndb.QP', 'HF_and_locXC': 'ndb.HF_and_locXC',} local_copy_list = [] remote_copy_list = [] @@ -353,8 +352,8 @@ def prepare_for_submission(self, tempfolder): extra_retrieved = [] if initialise: - extra_retrieved.append('SAVE/'+_dbs_accepted['ns.db1']) - + # extra_retrieved.append('SAVE/'+_dbs_accepted['ns.db1']) + pass else: for dbs in _dbs_accepted.keys(): db = boolean_dict.pop(dbs,False) diff --git a/aiida_yambo/parsers/ext_dep/yambofile.py b/aiida_yambo/parsers/ext_dep/yambofile.py index 03c4bde25..26eb271fd 100644 --- a/aiida_yambo/parsers/ext_dep/yambofile.py +++ b/aiida_yambo/parsers/ext_dep/yambofile.py @@ -244,16 +244,19 @@ def parse_report(self): else: # data line B=x Eo = y .. data_lines = [ i for i in spliter.split(line) if i.strip()] for qp_data in data_lines: - bindex, dft_energy, qp_energy, qp_correction, z_factor, \ - non_local_xc, local_xc, selfenergy_c = [float (i) for i in extract.match(qp_data).groups()] - kp_results['bindex'].append(bindex) - kp_results['dft_energy'].append(dft_energy) - kp_results['qp_energy'].append(qp_energy) - kp_results['qp_correction'].append(qp_correction) - kp_results['z_factor'].append(z_factor) - kp_results['non_local_xc'].append(non_local_xc) - kp_results['local_xc'].append(local_xc) - kp_results['selfenergy_c'].append(selfenergy_c) + try: + bindex, dft_energy, qp_energy, qp_correction, z_factor, \ + non_local_xc, local_xc, selfenergy_c = [float (i) for i in extract.match(qp_data).groups()] + kp_results['bindex'].append(bindex) + kp_results['dft_energy'].append(dft_energy) + kp_results['qp_energy'].append(qp_energy) + kp_results['qp_correction'].append(qp_correction) + kp_results['z_factor'].append(z_factor) + kp_results['non_local_xc'].append(non_local_xc) + kp_results['local_xc'].append(local_xc) + kp_results['selfenergy_c'].append(selfenergy_c) + except: + pass qp_results[kp_index] = kp_results self.data = qp_results diff --git a/aiida_yambo/parsers/parsers.py b/aiida_yambo/parsers/parsers.py index 587215b1b..0200e8472 100644 --- a/aiida_yambo/parsers/parsers.py +++ b/aiida_yambo/parsers/parsers.py @@ -150,7 +150,7 @@ def parse(self, retrieved, **kwargs): 'p2y_completed': False, 'last_time':0,\ 'requested_time':self._calc.attributes['max_wallclock_seconds'], 'time_units':'seconds',\ 'memstats':[], 'para_error':False, 'memory_error':False,'timing':[],'time_error': False, 'has_gpu': False, - 'yambo_version':'4.5'} + 'yambo_version':'4.5', 'Fermi(eV)':0} ndbqp = {} ndbhf = {} @@ -242,7 +242,9 @@ def parse(self, retrieved, **kwargs): if success == False: if abs((float(output_params['last_time'])-float(output_params['requested_time'])) \ - / float(output_params['requested_time'])) < 0.25: + / float(output_params['requested_time'])) < 0.25: + return self.exit_codes.WALLTIME_ERROR + elif 'time_most_prob' in output_params['errors']: return self.exit_codes.WALLTIME_ERROR elif output_params['para_error']: return self.exit_codes.PARA_ERROR diff --git a/aiida_yambo/parsers/utils.py b/aiida_yambo/parsers/utils.py index 7f228533e..f16c6ef33 100644 --- a/aiida_yambo/parsers/utils.py +++ b/aiida_yambo/parsers/utils.py @@ -7,6 +7,18 @@ import copy import glob, os, re +def take_fermi_parser(file): # calc_node_pk = node_conv_wfl.outputs.last_calculation + + for line in file: + if '[X]Fermi Level' in line: + print('The Fermi level is {}'.format(line.split()[3])) + ef = float(line.split()[3]) + if '[X] Fermi Level' in line: + print('The Fermi level is {}'.format(line.split()[4])) + ef = float(line.split()[4]) + + return ef + def yambotiming_to_seconds(yt): t = 0 th = 0 @@ -73,6 +85,7 @@ def parse_log(log, output_params): incomplete_para_error = re.compile('\[ERROR\]Incomplete') impossible_para_error = re.compile('\[ERROR\]Impossible') impossible_para_error2 = re.compile('\[ERROR\]USER parallel') + time_probably = re.compile('Alloc Xo%blc_d') X_par_mem = re.compile('\[ERROR\]Allocation of X_par%blc_d failed') reading_explosion_of_memory = re.compile('Reading') for line in log.lines: @@ -85,20 +98,33 @@ def parse_log(log, output_params): output_params['errors'].append('memory_general') elif incomplete_para_error.findall(line) or impossible_para_error.findall(line) or impossible_para_error2.findall(line): output_params['para_error'] = True - if reading_explosion_of_memory.findall(log.lines[-1]): - output_params['memory_error'] = True - output_params['errors'].append('memory_general') - if X_par_mem.findall(log.lines[-1]): - output_params['memory_error'] = True - output_params['errors'].append('X_par_allocation') + elif time_probably.findall(line): + output_params['errors'].append('time_most_prob') + try: + if reading_explosion_of_memory.findall(log.lines[-1]): + output_params['memory_error'] = True + output_params['errors'].append('memory_general') + except: + pass + try: + if X_par_mem.findall(log.lines[-1]): + output_params['memory_error'] = True + output_params['errors'].append('X_par_allocation') + except: + pass # if alloc2_error.findall(log.lines[-1]): # output_params['memory_error'] = True # output_params['errors'].append('memory_general') - + return output_params def parse_report(report, output_params): + + try: + output_params['Fermi(eV)'] = take_fermi_parser(report.lines) + except: + pass if 'setup' in report.filename: pass @@ -106,6 +132,7 @@ def parse_report(report, output_params): else: #Game over... game_over = re.compile('Game') + game_over_2 = re.compile('Clock:') gpu_support = re.compile('CUDA') for line in report.lines: if game_over.findall(line): @@ -120,11 +147,12 @@ def parse_scheduler_stderr(stderr, output_params): m2 = re.compile('segmentation') m3 = re.compile('dumped') t1 = re.compile('walltime') + t2 = re.compile('time') for line in stderr.lines: if m1.findall(line) or m2.findall(line) or m3.findall(line): output_params['memory_error'] = True output_params['errors'].append('memory_general') - elif t1.findall(line): + elif t1.findall(line) or t2.findall(line): output_params['time_error'] = True def yambo_wrote_dbs(output_params): diff --git a/aiida_yambo/utils/parallel_namelists.py b/aiida_yambo/utils/parallel_namelists.py index 9ea19bf64..e7de3f28d 100644 --- a/aiida_yambo/utils/parallel_namelists.py +++ b/aiida_yambo/utils/parallel_namelists.py @@ -26,7 +26,7 @@ def check_para_namelists(params, version): for key in params.keys(): for level in namelists[version].keys(): - if level in key and 'CPU' in key: + if level in key and '_CPU' in key: if level+namelists[version][level]+'CPU' == key: pass else: diff --git a/aiida_yambo/workflows/yamboconvergence.py b/aiida_yambo/workflows/yamboconvergence.py index 55fc37a83..f2371da16 100644 --- a/aiida_yambo/workflows/yamboconvergence.py +++ b/aiida_yambo/workflows/yamboconvergence.py @@ -238,6 +238,9 @@ def do_p2y(self): self.report('Submitted YamboWorkflow up to p2y, pk = {}'.format(calc['p2y'].pk)) self.ctx.p2y_inputs.yres.yambo.settings = update_dict(self.ctx.p2y_inputs.yres.yambo.settings, 'INITIALISE', False) self.ctx.p2y = calc['p2y'] + self.report('setting label "p2y _on YC"') + load_node(calc['p2y'].pk).label = 'p2y _on YC' + return ToContext(calc) def prepare_calculations(self): @@ -266,6 +269,9 @@ def do_precalc(self): calc['PRE_CALC'] = self.submit(YamboWorkflow, **self.ctx.precalc_inputs) #################run self.report('Submitted preliminary YamboWorkflow, pk = {}'.format(calc['PRE_CALC'].pk)) self.ctx.PRE = calc['PRE_CALC'] + self.report('setting label "precalc _on YC"') + load_node(calc['PRE_CALC'].pk).label = 'precalc _on YC' + return ToContext(calc) def post_processing(self): diff --git a/aiida_yambo/workflows/yamborestart.py b/aiida_yambo/workflows/yamborestart.py index 696d854c9..c11ab01a9 100644 --- a/aiida_yambo/workflows/yamborestart.py +++ b/aiida_yambo/workflows/yamborestart.py @@ -149,6 +149,7 @@ def _handle_parallelism_error(self, calculation): if calculation.outputs.output_parameters.get_dict()['yambo_wrote_dbs'] : + self.ctx.inputs.parent_folder = calculation.outputs.remote_folder self.ctx.inputs.settings = update_dict(self.ctx.inputs.settings,'RESTART_YAMBO',True) # to link the dbs in aiida.out self.ctx.inputs.settings = update_dict(self.ctx.inputs.settings,'COPY_DBS', False) @@ -169,6 +170,7 @@ def _handle_memory_error(self, calculation): new_para, new_resources = fix_memory(self.ctx.inputs.metadata.options.resources, calculation, calculation.exit_status) self.ctx.inputs.metadata.options.resources = new_resources self.ctx.inputs.parameters = update_dict(self.ctx.inputs.parameters, list(new_para.keys()), list(new_para.values())) + new_para = check_para_namelists(new_para, self.inputs.code_version.value) if new_para: @@ -177,6 +179,7 @@ def _handle_memory_error(self, calculation): if calculation.outputs.output_parameters.get_dict()['yambo_wrote_dbs'] : + self.ctx.inputs.parent_folder = calculation.outputs.remote_folder self.ctx.inputs.settings = update_dict(self.ctx.inputs.settings,'RESTART_YAMBO',True) # to link the dbs in aiida.out self.ctx.inputs.settings = update_dict(self.ctx.inputs.settings,'COPY_DBS', False) diff --git a/build/lib/aiida_yambo/calculations/yambo.py b/build/lib/aiida_yambo/calculations/yambo.py index 034788f26..f7133a11b 100644 --- a/build/lib/aiida_yambo/calculations/yambo.py +++ b/build/lib/aiida_yambo/calculations/yambo.py @@ -134,8 +134,7 @@ def define(cls,spec): def prepare_for_submission(self, tempfolder): - _dbs_accepted = {'gw0': 'ndb.QP', 'HF_and_locXC': 'ndb.HF_and_locXC', - 'ns.db1': 'ns.db1',} + _dbs_accepted = {'gw0': 'ndb.QP', 'HF_and_locXC': 'ndb.HF_and_locXC',} local_copy_list = [] remote_copy_list = [] @@ -353,8 +352,8 @@ def prepare_for_submission(self, tempfolder): extra_retrieved = [] if initialise: - extra_retrieved.append('SAVE/'+_dbs_accepted['ns.db1']) - + # extra_retrieved.append('SAVE/'+_dbs_accepted['ns.db1']) + pass else: for dbs in _dbs_accepted.keys(): db = boolean_dict.pop(dbs,False) diff --git a/build/lib/aiida_yambo/parsers/ext_dep/yambofile.py b/build/lib/aiida_yambo/parsers/ext_dep/yambofile.py index 03c4bde25..26eb271fd 100644 --- a/build/lib/aiida_yambo/parsers/ext_dep/yambofile.py +++ b/build/lib/aiida_yambo/parsers/ext_dep/yambofile.py @@ -244,16 +244,19 @@ def parse_report(self): else: # data line B=x Eo = y .. data_lines = [ i for i in spliter.split(line) if i.strip()] for qp_data in data_lines: - bindex, dft_energy, qp_energy, qp_correction, z_factor, \ - non_local_xc, local_xc, selfenergy_c = [float (i) for i in extract.match(qp_data).groups()] - kp_results['bindex'].append(bindex) - kp_results['dft_energy'].append(dft_energy) - kp_results['qp_energy'].append(qp_energy) - kp_results['qp_correction'].append(qp_correction) - kp_results['z_factor'].append(z_factor) - kp_results['non_local_xc'].append(non_local_xc) - kp_results['local_xc'].append(local_xc) - kp_results['selfenergy_c'].append(selfenergy_c) + try: + bindex, dft_energy, qp_energy, qp_correction, z_factor, \ + non_local_xc, local_xc, selfenergy_c = [float (i) for i in extract.match(qp_data).groups()] + kp_results['bindex'].append(bindex) + kp_results['dft_energy'].append(dft_energy) + kp_results['qp_energy'].append(qp_energy) + kp_results['qp_correction'].append(qp_correction) + kp_results['z_factor'].append(z_factor) + kp_results['non_local_xc'].append(non_local_xc) + kp_results['local_xc'].append(local_xc) + kp_results['selfenergy_c'].append(selfenergy_c) + except: + pass qp_results[kp_index] = kp_results self.data = qp_results diff --git a/build/lib/aiida_yambo/parsers/parsers.py b/build/lib/aiida_yambo/parsers/parsers.py index 587215b1b..0200e8472 100644 --- a/build/lib/aiida_yambo/parsers/parsers.py +++ b/build/lib/aiida_yambo/parsers/parsers.py @@ -150,7 +150,7 @@ def parse(self, retrieved, **kwargs): 'p2y_completed': False, 'last_time':0,\ 'requested_time':self._calc.attributes['max_wallclock_seconds'], 'time_units':'seconds',\ 'memstats':[], 'para_error':False, 'memory_error':False,'timing':[],'time_error': False, 'has_gpu': False, - 'yambo_version':'4.5'} + 'yambo_version':'4.5', 'Fermi(eV)':0} ndbqp = {} ndbhf = {} @@ -242,7 +242,9 @@ def parse(self, retrieved, **kwargs): if success == False: if abs((float(output_params['last_time'])-float(output_params['requested_time'])) \ - / float(output_params['requested_time'])) < 0.25: + / float(output_params['requested_time'])) < 0.25: + return self.exit_codes.WALLTIME_ERROR + elif 'time_most_prob' in output_params['errors']: return self.exit_codes.WALLTIME_ERROR elif output_params['para_error']: return self.exit_codes.PARA_ERROR diff --git a/build/lib/aiida_yambo/parsers/utils.py b/build/lib/aiida_yambo/parsers/utils.py index 7f228533e..8074082ae 100644 --- a/build/lib/aiida_yambo/parsers/utils.py +++ b/build/lib/aiida_yambo/parsers/utils.py @@ -7,6 +7,18 @@ import copy import glob, os, re +def take_fermi_parser(file): # calc_node_pk = node_conv_wfl.outputs.last_calculation + + for line in file: + if '[X]Fermi Level' in line: + print('The Fermi level is {}'.format(line.split()[3])) + ef = float(line.split()[3]) + if '[X] Fermi Level' in line: + print('The Fermi level is {}'.format(line.split()[4])) + ef = float(line.split()[4]) + + return ef + def yambotiming_to_seconds(yt): t = 0 th = 0 @@ -73,6 +85,7 @@ def parse_log(log, output_params): incomplete_para_error = re.compile('\[ERROR\]Incomplete') impossible_para_error = re.compile('\[ERROR\]Impossible') impossible_para_error2 = re.compile('\[ERROR\]USER parallel') + time_probably = re.compile('Alloc Xo%blc_d') X_par_mem = re.compile('\[ERROR\]Allocation of X_par%blc_d failed') reading_explosion_of_memory = re.compile('Reading') for line in log.lines: @@ -85,20 +98,33 @@ def parse_log(log, output_params): output_params['errors'].append('memory_general') elif incomplete_para_error.findall(line) or impossible_para_error.findall(line) or impossible_para_error2.findall(line): output_params['para_error'] = True - if reading_explosion_of_memory.findall(log.lines[-1]): - output_params['memory_error'] = True - output_params['errors'].append('memory_general') - if X_par_mem.findall(log.lines[-1]): - output_params['memory_error'] = True - output_params['errors'].append('X_par_allocation') + elif time_probably.findall(line): + output_params['errors'].append('time_most_prob') + try: + if reading_explosion_of_memory.findall(log.lines[-1]): + output_params['memory_error'] = True + output_params['errors'].append('memory_general') + except: + pass + try: + if X_par_mem.findall(log.lines[-1]): + output_params['memory_error'] = True + output_params['errors'].append('X_par_allocation') + except: + pass # if alloc2_error.findall(log.lines[-1]): # output_params['memory_error'] = True # output_params['errors'].append('memory_general') - + return output_params def parse_report(report, output_params): + + try: + output_params['Fermi(eV)'] = take_fermi_parser(report.lines) + except: + pass if 'setup' in report.filename: pass @@ -120,11 +146,12 @@ def parse_scheduler_stderr(stderr, output_params): m2 = re.compile('segmentation') m3 = re.compile('dumped') t1 = re.compile('walltime') + t2 = re.compile('time') for line in stderr.lines: if m1.findall(line) or m2.findall(line) or m3.findall(line): output_params['memory_error'] = True output_params['errors'].append('memory_general') - elif t1.findall(line): + elif t1.findall(line) or t2.findall(line): output_params['time_error'] = True def yambo_wrote_dbs(output_params): diff --git a/build/lib/aiida_yambo/utils/parallel_namelists.py b/build/lib/aiida_yambo/utils/parallel_namelists.py index 9ea19bf64..e7de3f28d 100644 --- a/build/lib/aiida_yambo/utils/parallel_namelists.py +++ b/build/lib/aiida_yambo/utils/parallel_namelists.py @@ -26,7 +26,7 @@ def check_para_namelists(params, version): for key in params.keys(): for level in namelists[version].keys(): - if level in key and 'CPU' in key: + if level in key and '_CPU' in key: if level+namelists[version][level]+'CPU' == key: pass else: diff --git a/build/lib/aiida_yambo/workflows/ht.py b/build/lib/aiida_yambo/workflows/ht.py new file mode 100644 index 000000000..4ef77ee57 --- /dev/null +++ b/build/lib/aiida_yambo/workflows/ht.py @@ -0,0 +1,86 @@ +# -*- coding: utf-8 -*- +"""HT experiment.""" +from __future__ import absolute_import +from six.moves import zip + +from aiida_yambo.workflows.utils.collectors import * +from aiida_yambo.workflows.utils.plotting import * +from aiida_yambo.workflows.utils.fitting import * +from aiida_yambo.utils.common_helpers import * +from aiida_yambo.workflows.launch_script import build_builder +from scipy import optimize +import json +from aiida.orm import Group, StructureData,QueryBuilder, KpointsData +from aiida.engine import submit +from aiida.engine import WorkChain, ToContext, calcfunction +from aiida.orm import Code, Dict, Float, Str, StructureData +from aiida.plugins import CalculationFactory + +class HighThroughput(WorkChain): + """WorkChain to compute HT on M100.""" + + @classmethod + def define(cls, spec): + """Specify inputs and outputs.""" + super(HighThroughput, cls).define(spec) + spec.input('systems_labels', valid_type=List) #supposing you have already the structures... + spec.input('parent_query',valid_type=List) #where to query for checking parents + + spec.outline( + cls.setup, + cls.run_all, + cls.results, + ) + + def setup(self): + """Run calculations for equation of state.""" + self.ctx.systems = self.inputs.systems_labels.get_list() + self.ctx.par_lab = self.inputs.parent_query.get_list() + self.ctx.par_qb = QueryBuilder() + self.ctx.par_qb.append(WorkChainNode, filters={'label':{'or':self.ctx.par_lab}}) + + self.ctx.calculations=[] + + for sys in self.ctx.systems: + self.ctx.calculations.append({sys:{'parent':None,'space':None,'pre':None}}) + + + for par in self.ctx.par_qb.all(): + if par[0].label.split()[0] in self.ctx.systems: + self.report('parent found for {}'.format(par[0].label.split()[0])) + #dict_pre = inspect_parent(par[0].pk) + + + def run_all(self): + """Process.""" + c = {} + for calc in self.ctx.calculations: + q = calc[list(calc.keys())[0]] + if q['space']: + para_space=q['space'] + else: + bands_basic = [1000,2000,3000,4000] + Ry_basic = [3,4,5,6] + + b_n = [] + R_n = [] + space = [] + for b in bands_basic: + for r in Ry_basic: + space.append([[1,b],[1,b],r]) + for b in b_n: + for r in R_n: + space.append([[1,b],[1,b],r]) + para_space=space + + builder = build_builder(list(calc.keys())[0], para_space, parent_pk=q['parent'], precalc_done=q['pre'], copy=False) + running = self.submit(builder) + c[q] = running + self.report(running.pk,q) + running.label = q+' _extrap_'+running.pk + + return ToContext(calc) + + def results(self): + """Process results.""" + pass diff --git a/build/lib/aiida_yambo/workflows/launch_script.py b/build/lib/aiida_yambo/workflows/launch_script.py new file mode 100644 index 000000000..d477cb13a --- /dev/null +++ b/build/lib/aiida_yambo/workflows/launch_script.py @@ -0,0 +1,412 @@ +#script to run aiida and gw100# +from __future__ import absolute_import + +from aiida.orm import Dict, Str, load_node, KpointsData, Group, StructureData,QueryBuilder, Int, Bool +from aiida.plugins import CalculationFactory, DataFactory +from aiida_yambo.utils.common_helpers import * +from aiida_yambo.utils.parallelism_finder import * + +import ase +from ase.io.xyz import read_xyz +from ase.io import read +from ase import Atoms +import os +import pandas as pd +import re +import json + +from ase import Atoms +from ase.visualize import view +from aiida.common import constants +from aiida_yambo.utils.parallelism_finder import * + +def build_builder(molecule, para_space, parent_pk=None, precalc_done=False, copy=False): + + space=para_space + spaces=para_space + partition = 'm100_usr_prod' + account = 'cin_preM100' + Dict = DataFactory('dict') + qb = QueryBuilder() + qb.append(Group, filters={'label':{'like':'GW100%'}}, tag ='g') #tag così di sotto lo riconosco + + qb.append(StructureData, filters={'label':{'like':molecule}}, with_group='g') + st = qb.all()[0][0] + print('structure detected') + + qb.append(Dict, filters={'label':{'like':molecule+'_info'}}, with_group='g') + mol = qb.all()[0][0].get_dict() + print('running molecule info', mol) + + nvalence = mol[molecule]['valence'] + print('valence is ', nvalence) + + list_ecut = [] + for i in st.get_kind_names(): + list_ecut.append(mol[molecule]['cutoff(Ry)']['standard'][i]) + ecut_dft = max(list_ecut)+5 + print('ecut_dft(Ry) = {}'.format(ecut_dft)) + bands_dft = 4000 + bands_gw = 4000 + cutoff_G = 2 + homo = int(nvalence/2) + lumo = int(nvalence/2 + 1) + + print('homo and lumo: {} {}'.format(homo,lumo)) + + pw_code = load_node(9139) + yambo_gpu_git2 = load_node(9484) + yambo_gpu = yambo_gpu_git2 #load_node(9285) + + p2y_gpu = load_node(9286) + + nodes_scf = 1 + mpi_scf=4 + threads_scf=32 + + nodes_nscf = 4 + mpi_nscf=4 + threads_nscf=32 + + nodes_pre = 1 + mpi_pre = 4 + threads_pre = 32 + + nodes_gw = 8 + mpi_gw=4 + threads_gw=32 + + if 1: + c=mpi_gw/2 + v=1 + + options_scf = { + 'max_wallclock_seconds': 2 * 60 * 60, + 'resources': { + "num_machines": nodes_scf, + "num_mpiprocs_per_machine":mpi_scf, + "num_cores_per_mpiproc":threads_scf, + }, + 'queue_name':partition, #partition + 'account':account, + 'job_name':molecule+'_pw', + } + + options_nscf = { + 'max_wallclock_seconds': 9 * 60 * 60, + 'resources': { + "num_machines": nodes_nscf, + "num_mpiprocs_per_machine":mpi_nscf, + "num_cores_per_mpiproc":threads_nscf, + }, + 'queue_name':partition, #partition + 'account':account, + 'job_name':molecule+'_pw', + } + + options_pre = { + 'max_wallclock_seconds': 10 *60 * 60, + 'resources': { + "num_machines": nodes_pre, + "num_mpiprocs_per_machine":mpi_pre, + "num_cores_per_mpiproc":threads_pre, + }, + 'queue_name':partition, #partition + 'account':account, + 'job_name':molecule+'_pw', + } + + options_gw = { + 'max_wallclock_seconds': int(1.5*60 * 60), + 'resources': { + "num_machines": nodes_gw, + "num_mpiprocs_per_machine": mpi_gw, + "num_cores_per_mpiproc": threads_gw, + }, + 'queue_name':partition, #partition + 'account':account, + 'job_name':molecule+'_pw', + } + + settings_dict_scf = { + #'parent_folder_symlink': True, + 'gamma_only': True, #typically twice faster + #'cmdline': ['-C','mc'], + } + + settings_dict_nscf = settings_dict_scf + + csc = u"#SBATCH --mem=230GB \n#SBATCH --gres=gpu:4" + + options_scf['custom_scheduler_commands'] = csc + options_nscf['custom_scheduler_commands'] = csc + options_pre['custom_scheduler_commands'] = csc + options_gw['custom_scheduler_commands'] = csc + + para_dict, res_gw=find_parallelism_qp(nodes=nodes_gw,mpi_per_node=mpi_gw,threads=threads_gw,bands=bands_gw,occupied=homo, + qp_corrected=2,kpoints=1,what=['bands'],last_qp=lumo,) + #print(para_dict, res_gw) + para_pre_dict, res_pre=find_parallelism_qp(nodes=nodes_pre,mpi_per_node=mpi_pre,threads=threads_pre,bands=bands_gw, + occupied=homo,qp_corrected=2,kpoints=1,what=['bands'],last_qp=lumo,) + #print(para_pre_dict, res_pre) + para_dict['X_CPU'] = '1 1 2 16 1' + para_dict['DIP_CPU'] = '1 32 1' + para_dict['SE_CPU'] = '1 2 16' + + #print(para_dict, res_gw) + + options_gw['resources'].update(res_gw) + print(options_gw['resources']) + options_pre['resources'].update(res_pre) + print(options_pre['resources']) + + Dict = DataFactory('dict') + + params_scf = { + 'CONTROL': { + 'calculation': 'scf', + 'verbosity': 'high', + 'wf_collect': True + }, + 'SYSTEM': { + 'ecutwfc': ecut_dft , + 'force_symmorphic': True, + 'assume_isolated':'mt', + 'nbnd': lumo+10, + }, + 'ELECTRONS': { + 'conv_thr': 1.e-8, + 'diago_thr_init': 5.0e-6, + 'diago_full_acc': True + }, + } + + parameters_scf = Dict(dict=params_scf) + #parameter_scf.store() + +########################################################################### + + params2 = { + 'CONTROL': { + 'calculation': 'nscf', + 'verbosity': 'high', + 'wf_collect': True, + 'restart_mode':'from_scratch' + }, + 'SYSTEM': { + 'ecutwfc': ecut_dft, + 'force_symmorphic': True, + 'nbnd': bands_dft, + 'assume_isolated':'mt', + }, + 'ELECTRONS': { + 'conv_thr': 1.e-8, + 'diagonalization': 'cg', + 'diago_thr_init': 5.0e-6, + 'diago_full_acc': True + }, + } + + parameters_nscf = Dict(dict=params2) + #parameter2.store() + +############################################################################## + + parameter3 = { + 'ppa': True, + 'dyson':True, + 'gw0': True, + 'dipoles':True, + 'HF_and_locXC': True, + 'em1d': True, + 'Chimod': 'hartree', + 'rim_cut':True, + #'RandQpts':1000000, + #'RandGvec':100, + #'RandGvec_units':'RL', + 'CUTGeo': "sphere xyz", + 'CUTRadius':19, + 'BndsRnXp': [1, bands_gw], + 'NGsBlkXp': cutoff_G, + 'NGsBlkXp_units': 'Ry', + 'PPAPntXp': 20, + 'PPAPntXp_units': 'eV', + 'GTermKind':'BG', + #'XTermKind':'BG', + #'PAR_def_mode':'memory', + 'GbndRnge': [1, bands_gw], + 'DysSolver': "n", + 'QPkrange': [[1, 1, homo, lumo]], + } + parameter3.update(para_dict) + parameters_gw = Dict(dict=parameter3) + #parameters3.store() + +############################################################################## + + parameterPRE = { + 'HF_and_locXC': True, + 'dipoles':True, + 'Chimod': 'hartree', + 'rim_cut':True, + #'RandQpts':1000000, + #'RandGvec':100, + #'RandGvec_units':'RL', + 'CUTGeo': "sphere xyz", + 'CUTRadius':19, + 'BndsRnXp': [1, bands_gw], + 'NGsBlkXp': 2, + 'NGsBlkXp_units': 'Ry', + 'PPAPntXp': 20, + 'PPAPntXp_units': 'eV', + 'GTermKind':'BG', +# 'PAR_def_mode':'memory', + 'GbndRnge': [1, bands_gw], + 'DysSolver': "n", + 'QPkrange': [[1, 1, homo, lumo]], + } + parameterPRE.update(para_pre_dict) + parameters_pre = Dict(dict=parameterPRE) + #parameters3.store() + + from aiida_quantumespresso.utils.pseudopotential import validate_and_prepare_pseudos_inputs + pseudo_family = 'pseudo-dojo' + + qb.append(KpointsData, filters={'label':{'like':'Gamma'}}, with_group='g') + kpoints = qb.all()[0][0] + + from aiida_yambo.workflows.yamboconvergence import YamboConvergence + + builder = YamboConvergence.get_builder() + +##################scf+nscf part of the builder + builder.ywfl.scf.pw.structure = st + builder.ywfl.scf.pw.parameters = parameters_scf + builder.kpoints = kpoints + builder.ywfl.scf.pw.metadata.options.max_wallclock_seconds = options_scf['max_wallclock_seconds'] + builder.ywfl.scf.pw.metadata.options.resources = options_scf['resources'] + #builder.ywfl.scf.pw.metadata.options.job_name = options_scf['job_name'] + builder.ywfl.scf.pw.metadata.options.queue_name = options_scf['queue_name'] + + builder.ywfl.scf.pw.metadata.options.account=options_scf['account'] + + builder.ywfl.scf.pw.settings=Dict(dict=settings_dict_scf) + builder.ywfl.nscf.pw.structure = builder.ywfl.scf.pw.structure + builder.ywfl.nscf.pw.parameters = parameters_nscf + + builder.ywfl.nscf.pw.metadata.options.max_wallclock_seconds = options_nscf['max_wallclock_seconds'] + builder.ywfl.nscf.pw.metadata.options.resources = options_nscf['resources'] + builder.ywfl.nscf.pw.metadata.options.queue_name = options_nscf['queue_name'] + + builder.ywfl.nscf.pw.metadata.options.account=options_nscf['account'] + + + builder.ywfl.nscf.pw.settings=Dict(dict=settings_dict_nscf) + + builder.ywfl.scf.pw.code = pw_code + builder.ywfl.nscf.pw.code = pw_code + + builder.ywfl.scf.pw.metadata.options.custom_scheduler_commands = options_scf['custom_scheduler_commands'] + builder.ywfl.nscf.pw.metadata.options.custom_scheduler_commands = options_nscf['custom_scheduler_commands'] + builder.ywfl.yres.yambo.metadata.options.custom_scheduler_commands = options_gw['custom_scheduler_commands'] + builder.precalc.yres.yambo.metadata.options.custom_scheduler_commands = options_gw['custom_scheduler_commands'] + + builder.ywfl.scf.pw.pseudos = validate_and_prepare_pseudos_inputs( + builder.ywfl.scf.pw.structure, pseudo_family = Str(pseudo_family)) + builder.ywfl.nscf.pw.pseudos = builder.ywfl.scf.pw.pseudos + +##################yambo part of the builder +#########################HF + builder.precalc.scf=builder.ywfl.scf + builder.precalc.nscf=builder.ywfl.nscf + builder.precalc.yres.yambo.metadata.options.max_wallclock_seconds = options_pre['max_wallclock_seconds'] + builder.precalc.yres.yambo.metadata.options.resources = options_pre['resources'] + builder.precalc.yres.yambo.metadata.options.queue_name = options_pre['queue_name'] + + builder.precalc.yres.yambo.metadata.options.account=options_pre['account'] + + builder.precalc.yres.yambo.parameters = parameters_pre + builder.precalc.yres.yambo.precode_parameters = Dict(dict={'-b':'250 '}) #-b':250 + builder.precalc.yres.yambo.settings = Dict(dict={'INITIALISE': False,}) + + builder.precalc.yres.yambo.preprocessing_code = p2y_gpu + builder.precalc.yres.yambo.code = yambo_gpu +#########################GW + builder.ywfl.yres.yambo.metadata.options.max_wallclock_seconds = options_gw['max_wallclock_seconds'] + builder.ywfl.yres.yambo.metadata.options.resources = options_gw['resources'] + builder.ywfl.yres.yambo.metadata.options.queue_name = options_gw['queue_name'] + + builder.ywfl.yres.yambo.metadata.options.account=options_gw['account'] + + builder.ywfl.yres.max_iterations = Int(3) + builder.ywfl.yres.clean_workdir = Bool(True) + builder.precalc.yres.max_iterations = Int(3) + builder.ywfl.yres.code_version = Str('4.1') + builder.precalc.yres.code_version = Str('4.1') + + builder.ywfl.yres.yambo.parameters = parameters_gw + builder.ywfl.yres.yambo.precode_parameters = Dict(dict={'-b':'250 '}) #-b':250 + builder.ywfl.yres.yambo.settings = Dict(dict={'INITIALISE': False,'COPY_DBS':False}) + + builder.ywfl.yres.yambo.preprocessing_code = p2y_gpu + builder.ywfl.yres.yambo.code = yambo_gpu + + builder.p2y = builder.precalc + builder.p2y['yres']['yambo']['preprocessing_code'] = p2y_gpu + builder.p2y['yres']['yambo']['code'] = yambo_gpu_git2 + builder.p2y['yres']['yambo']['metadata'] = builder.ywfl.scf.pw.metadata + + #builder.parent_folder = load_node(10904).outputs.remote_folder #2401 -b 250 + + if parent_pk and precalc_done: + builder.ywfl.yres.yambo.settings = Dict(dict={'INITIALISE': False,'COPY_DBS':True}) + if 'RemoteData' in str(type(load_node(parent_pk))): + builder.parent_folder = load_node(parent_pk) + else: + builder.parent_folder = load_node(parent_pk).outputs.remote_folder #2401 -b 250 + builder.workflow_settings = Dict(dict={'type':'2D_space',\ + 'what':'single-levels','where':[(1,homo),(1,lumo)],\ + 'where_in_words':['Gamma'],'PRE_CALC':False}) + elif parent_pk and copy: + builder.ywfl.yres.yambo.settings = Dict(dict={'INITIALISE': False,'COPY_DBS':True}) + if 'RemoteData' in str(type(load_node(parent_pk))): + builder.parent_folder = load_node(parent_pk) + else: + builder.parent_folder = load_node(parent_pk).outputs.remote_folder #2401 -b 250 + builder.workflow_settings = Dict(dict={'type':'2D_space',\ + 'what':'single-levels','where':[(1,homo),(1,lumo)],\ + 'where_in_words':['Gamma'],'PRE_CALC':True}) + + elif parent_pk: + builder.ywfl.yres.yambo.settings = Dict(dict={'INITIALISE': False,'COPY_DBS':False}) + if 'RemoteData' in str(type(load_node(parent_pk))): + builder.parent_folder = load_node(parent_pk) + else: + builder.parent_folder = load_node(parent_pk).outputs.remote_folder #2401 -b 250 + builder.workflow_settings = Dict(dict={'type':'2D_space',\ + 'what':'single-levels','where':[(1,homo),(1,lumo)],\ + 'where_in_words':['Gamma'],'PRE_CALC':True}) + else: + builder.ywfl.yres.yambo.settings = Dict(dict={'INITIALISE': False,'COPY_DBS':False}) + #builder.parent_folder = load_node(parent).outputs.remote_folder #2401 -b 250 + builder.workflow_settings = Dict(dict={'type':'2D_space',\ + 'what':'single-levels','where':[(1,homo),(1,lumo)],\ + 'where_in_words':['Gamma'],'PRE_CALC':True}) + + + #'what': 'single-levels','where':[(1,8),(1,9)] + para_space = [{'var':['BndsRnXp','GbndRnge','NGsBlkXp'], + 'space': spaces[0:1],'max_iterations': 1,},] + + para_space = [] + for i in range(0,len(space),2): + para_space.append({'var':['BndsRnXp','GbndRnge','NGsBlkXp'], + 'space': space[i:i+2],'max_iterations': 1,}) + + + for i in range(len(para_space)): + print('{}-th variable will be {}'.format(i+1,para_space[i]['var'])) + print('{}-th values will be {}'.format(i+1,para_space[i]['space'])) + builder.parameters_space = List(list = para_space) + + return builder diff --git a/build/lib/aiida_yambo/workflows/yamboconvergence.py b/build/lib/aiida_yambo/workflows/yamboconvergence.py index 55fc37a83..f2371da16 100644 --- a/build/lib/aiida_yambo/workflows/yamboconvergence.py +++ b/build/lib/aiida_yambo/workflows/yamboconvergence.py @@ -238,6 +238,9 @@ def do_p2y(self): self.report('Submitted YamboWorkflow up to p2y, pk = {}'.format(calc['p2y'].pk)) self.ctx.p2y_inputs.yres.yambo.settings = update_dict(self.ctx.p2y_inputs.yres.yambo.settings, 'INITIALISE', False) self.ctx.p2y = calc['p2y'] + self.report('setting label "p2y _on YC"') + load_node(calc['p2y'].pk).label = 'p2y _on YC' + return ToContext(calc) def prepare_calculations(self): @@ -266,6 +269,9 @@ def do_precalc(self): calc['PRE_CALC'] = self.submit(YamboWorkflow, **self.ctx.precalc_inputs) #################run self.report('Submitted preliminary YamboWorkflow, pk = {}'.format(calc['PRE_CALC'].pk)) self.ctx.PRE = calc['PRE_CALC'] + self.report('setting label "precalc _on YC"') + load_node(calc['PRE_CALC'].pk).label = 'precalc _on YC' + return ToContext(calc) def post_processing(self): diff --git a/build/lib/aiida_yambo/workflows/yamborestart.py b/build/lib/aiida_yambo/workflows/yamborestart.py index 696d854c9..c11ab01a9 100644 --- a/build/lib/aiida_yambo/workflows/yamborestart.py +++ b/build/lib/aiida_yambo/workflows/yamborestart.py @@ -149,6 +149,7 @@ def _handle_parallelism_error(self, calculation): if calculation.outputs.output_parameters.get_dict()['yambo_wrote_dbs'] : + self.ctx.inputs.parent_folder = calculation.outputs.remote_folder self.ctx.inputs.settings = update_dict(self.ctx.inputs.settings,'RESTART_YAMBO',True) # to link the dbs in aiida.out self.ctx.inputs.settings = update_dict(self.ctx.inputs.settings,'COPY_DBS', False) @@ -169,6 +170,7 @@ def _handle_memory_error(self, calculation): new_para, new_resources = fix_memory(self.ctx.inputs.metadata.options.resources, calculation, 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Wr~?#jf>;dyM!>Y;dOv73i2noalkd&| literal 0 HcmV?d00001 From dce4a1f76d44e3db9e28cbb5e86ae23d6bca3a20 Mon Sep 17 00:00:00 2001 From: mikibonacci Date: Thu, 4 Jun 2020 07:58:21 +0000 Subject: [PATCH 2/5] support newer versions --- aiida_yambo/parsers/utils.py | 5 +++-- build/lib/aiida_yambo/parsers/utils.py | 6 ++++-- dist/aiida_yambo-1.1.1-py3.6.egg | Bin 146191 -> 146251 bytes 3 files changed, 7 insertions(+), 4 deletions(-) diff --git a/aiida_yambo/parsers/utils.py b/aiida_yambo/parsers/utils.py index f16c6ef33..4afd29785 100644 --- a/aiida_yambo/parsers/utils.py +++ b/aiida_yambo/parsers/utils.py @@ -52,8 +52,9 @@ def parse_log(log, output_params): else: #Game over... game_over = re.compile('Game') + game_over_2 = re.compile('Clock:') for line in log.lines: - if game_over.findall(line): + if game_over.findall(line) or game_over_2.findall(line): output_params['game_over'] = True #timing sections... @@ -135,7 +136,7 @@ def parse_report(report, output_params): game_over_2 = re.compile('Clock:') gpu_support = re.compile('CUDA') for line in report.lines: - if game_over.findall(line): + if game_over.findall(line) or game_over_2.findall(line): output_params['game_over'] = True if gpu_support.findall(line): diff --git a/build/lib/aiida_yambo/parsers/utils.py b/build/lib/aiida_yambo/parsers/utils.py index 8074082ae..4afd29785 100644 --- a/build/lib/aiida_yambo/parsers/utils.py +++ b/build/lib/aiida_yambo/parsers/utils.py @@ -52,8 +52,9 @@ def parse_log(log, output_params): else: #Game over... game_over = re.compile('Game') + game_over_2 = re.compile('Clock:') for line in log.lines: - if game_over.findall(line): + if game_over.findall(line) or game_over_2.findall(line): output_params['game_over'] = True #timing sections... @@ -132,9 +133,10 @@ def parse_report(report, output_params): else: #Game over... game_over = re.compile('Game') + game_over_2 = re.compile('Clock:') gpu_support = re.compile('CUDA') for line in report.lines: - if game_over.findall(line): + if game_over.findall(line) or game_over_2.findall(line): output_params['game_over'] = True if gpu_support.findall(line): diff --git a/dist/aiida_yambo-1.1.1-py3.6.egg b/dist/aiida_yambo-1.1.1-py3.6.egg index ce8714ff939150cebc02f0ad096451660a36413d..1e33008d3defe299d97d19ef245fa9903043f086 100644 GIT binary patch delta 5838 zcmZ8l2Rv5a8^8A&z4qSYwX@f2OJV zLiK-LrCM*0MV^Z)>$0Px<^3W@}f0N+;L z1IrPBGbK>oBXEfXp-9V0*p0NG3EL21B@sD2LOf+b43){OojeF(tI~-mM2?CRBEV9k z_YeXwdcXE(ku~UNq5-p?8rk+}Gno(p03#CsuqQ?{;V_OY*usTiJwqhU#74#B6=Fyb_El@y#yHm7A$M%whlW=4EhY*HQ)z46WCD#?_;CH9tv zZZ=~2iS2DVzGcGA|v(CAV-%leRazsY~r2MM>8@GrkdS&HJOuekgDwK0cm7 zS|S&vE9#ibM@IW9$teW9Y4}uu$0f`-jhjfJ=l%jtpfi0;d|U)K=Nu3hS#T@KlRx*U zq9JD9KdXkB#V+TTv2gdqFF$T(01C)sjLOJ;M|J*8G*=;3T`l0Dv4(kc_9E4`D*N?o z#hP3f{HDzrj}RzUDmC5_Pc;zwsLf}=C)xd&@#jh6XR;)o4(nB=oGxDlUus8S7+eG# zGfE}7GI+VK867J;Eov6L;@IhR(mwvn@$vfbrpd{Ij_{mIC6RiIqAZ5=CN80sMC=kM zYs+TVxJBkF4s3{=)Ewt@atPO18iP5?TawgyxjBaJZ~0VkIqahn!My}`P$FcTCd!JE 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z!fLeCTWPfATr^0O3Ww6E0KYQ;hn+A1tDTT-qvSY$jkCSam?XryJR$OR4ICSd;+mePA9Z+dW_K7>GXUr5}oKlfyBQ zVBjl{9zQ`nM9hdrc4aAbH);NO(8*G$hHqLzWLu|9#?&$>hxo-2N+Q-SmXmR98Tq&W z`55v*8BAlNj@@Y=ev2&mh>E@w-c=F2kyj0?nw7WLY`Wb+)B5vlAs!#=0bPTEOl+S8 zt*rFU?Nc3p(*DRjw(;Zk{)ULsqR`^ev`wZ_s6wA$z=sX9p;dOPixp4JhDvx@Q!*B8 zD~E|VwH#dXUu-CcR?zk-Mgi6zkO}xhIh2At5TT@^-A%pz<aqg!=0;9T3I9MeNZzXWxk3yE#63NNWVV$&)pPJ7SCu$ERp zKC`+M>xsb_*0#ae5Z_gNaV>^F_nOR%4mR!byTg?Jkj}UyleG@n~iE zPIjr1^gS~Y!!lPv0f#Vp(;u(Of$dfBG~4@i70I7?5F?-DfkKY%rho2V>7x7LbF^~k zy`qgq@CHjENpizE|E-%!|%lL{n40_KCCb Date: Fri, 18 Sep 2020 12:43:52 +0200 Subject: [PATCH 4/5] fixings for aiida 1.3.1 --- .../workflows/utils/helpers_aiida_yambo.py | 2 +- dist/aiida_yambo-1.1.1-py3.7.egg | Bin 0 -> 146269 bytes 2 files changed, 1 insertion(+), 1 deletion(-) create mode 100644 dist/aiida_yambo-1.1.1-py3.7.egg diff --git a/aiida_yambo/workflows/utils/helpers_aiida_yambo.py b/aiida_yambo/workflows/utils/helpers_aiida_yambo.py index 14a31b954..c228a3b14 100644 --- a/aiida_yambo/workflows/utils/helpers_aiida_yambo.py +++ b/aiida_yambo/workflows/utils/helpers_aiida_yambo.py @@ -171,4 +171,4 @@ def take_quantities(self, steps = 1, where = [], what = 'gap',backtrace=1): return quantities def start_from_converged(self, inputs, node): - inputs.yres.yambo.parameters = node.get_builder_restart().yres.yambo['parameters'] + inputs.yres.yambo.parameters = node.called[0].get_builder_restart().yres.yambo['parameters'] diff --git a/dist/aiida_yambo-1.1.1-py3.7.egg b/dist/aiida_yambo-1.1.1-py3.7.egg new file mode 100644 index 0000000000000000000000000000000000000000..350b8b8b70f70e3dd6c6f44a4401736737104dbf GIT binary patch literal 146269 zcmb@t1CXWLvMpS;ZC7>K>SC8|+qP}nwr!hT)n(hZ?N|Fe+`Z3>^Wy#y|B9IFTd^Xh za%5!AIlhsy62KrR0000G06&!&dbnTTQWR||eTG@?n#|D=%h=C<||BF@v)e|vf1?kJ9g zHKxWBMH<%KQE{_oJstsKWK)$qhM#$-%Sm}1_rAw7s=ux&r)#FaHy8t?XTC-{I9VP} z0U0KjWzbPNw7FM=S*A2exr;qFU$DO%5;)1%p#g?M$9{dMb&z5?qzw;B&%vP8|8?{% 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.../workflows/utils/helpers_aiida_yambo.py | 2 +- .../workflows/utils/helpers_aiida_yambo.py | 4 ++-- dist/aiida_yambo-1.1.1-py3.7.egg | Bin 146269 -> 146278 bytes setup.json | 2 +- 7 files changed, 7 insertions(+), 7 deletions(-) diff --git a/aiida_yambo.egg-info/PKG-INFO b/aiida_yambo.egg-info/PKG-INFO index 4d7fe2097..c891c873d 100644 --- a/aiida_yambo.egg-info/PKG-INFO +++ b/aiida_yambo.egg-info/PKG-INFO @@ -1,6 +1,6 @@ Metadata-Version: 2.1 Name: aiida-yambo -Version: 1.1.1 +Version: 1.1.2 Summary: YAMBO plugin and workflows for AiiDA Home-page: https://github.com/yambo-code/yambo-aiida Author: Miki Bonacci, Michael Atambo, Antimo Marrazzo, Prandini Gianluca diff --git a/aiida_yambo/__init__.py b/aiida_yambo/__init__.py index 6849410aa..72f26f596 100644 --- a/aiida_yambo/__init__.py +++ b/aiida_yambo/__init__.py @@ -1 +1 @@ -__version__ = "1.1.0" +__version__ = "1.1.2" diff --git a/aiida_yambo/aiida_yambo.egg-info/PKG-INFO b/aiida_yambo/aiida_yambo.egg-info/PKG-INFO index 26e45f183..acd7b96c3 100644 --- a/aiida_yambo/aiida_yambo.egg-info/PKG-INFO +++ b/aiida_yambo/aiida_yambo.egg-info/PKG-INFO @@ -1,2 +1,2 @@ Name: aiida-yambo -Version: 1.0.0 \ No newline at end of file +Version: 1.1.2 \ No newline at end of file diff --git a/aiida_yambo/workflows/utils/helpers_aiida_yambo.py b/aiida_yambo/workflows/utils/helpers_aiida_yambo.py index c228a3b14..b3493c087 100644 --- a/aiida_yambo/workflows/utils/helpers_aiida_yambo.py +++ b/aiida_yambo/workflows/utils/helpers_aiida_yambo.py @@ -171,4 +171,4 @@ def take_quantities(self, steps = 1, where = [], what = 'gap',backtrace=1): return quantities def start_from_converged(self, inputs, node): - inputs.yres.yambo.parameters = node.called[0].get_builder_restart().yres.yambo['parameters'] + inputs.yres.yambo.parameters = node.called[0].get_builder_restart().yambo['parameters'] diff --git a/build/lib/aiida_yambo/workflows/utils/helpers_aiida_yambo.py b/build/lib/aiida_yambo/workflows/utils/helpers_aiida_yambo.py index fbe8daedd..b3493c087 100644 --- a/build/lib/aiida_yambo/workflows/utils/helpers_aiida_yambo.py +++ b/build/lib/aiida_yambo/workflows/utils/helpers_aiida_yambo.py @@ -149,7 +149,7 @@ def take_quantities(self, steps = 1, where = [], what = 'gap',backtrace=1): yambo_calc = load_node(self.wfl_pk).caller.called[backtrace-i].called[0].called[0] except: #YamboWorkflow,YamboRestart of YamboCalculation yambo_calc = load_node(self.wfl_pk) - print('values provided are: [iteration,value in eV,workflow pk]') + print('values provided are: [iteration, value in eV, workflow pk]') if yambo_calc.is_finished_ok: if what == 'gap': _vb=find_table_ind(where[j][1], where[j][0],yambo_calc.outputs.array_ndb) @@ -171,4 +171,4 @@ def take_quantities(self, steps = 1, where = [], what = 'gap',backtrace=1): return quantities def start_from_converged(self, inputs, node): - inputs.yres.yambo.parameters = node.get_builder_restart().yres.yambo['parameters'] + inputs.yres.yambo.parameters = 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10fe762c2..3a8f44086 100644 --- a/setup.json +++ b/setup.json @@ -11,7 +11,7 @@ "Environment :: Plugins", "Topic :: Scientific/Engineering :: Physics" ], - "version": "1.1.1", + "version": "1.1.2", "extras_require": { "docs": [ "Sphinx",