#!/usr/bin/env python # # Post-processing script from of PH data in format used by EPW # 14/07/2015 - Creation of the script - Samuel Ponce # 14/03/2018 - Automatically reads the number of q-points - Michael Waters # 14/03/2018 - Detect if SOC is included in the calculation - Samuel Ponce # 05/06/2019 - Removed SOC for xml detection instead - Felix Goudreault # from __future__ import print_function try: from builtins import input except ImportError: print('Install future. e.g. "pip install --user future"') # import numpy as np import os from xml.dom import minidom # Return the number of q-points in the IBZ def get_nqpt(prefix): fname = '_ph0/' + prefix + '.phsave/control_ph.xml' fid = open(fname, 'r') lines = fid.readlines() # these files are relatively small so reading the whole thing shouldn't # be an issue fid.close() line_number_of_nqpt = 0 while 'NUMBER_OF_Q_POINTS' not in lines[line_number_of_nqpt]: # increment to line of interest line_number_of_nqpt += 1 line_number_of_nqpt += 1 # its on the next line after that text nqpt = int(lines[line_number_of_nqpt]) return nqpt # Check if the calculation include SOC def hasSOC(prefix): fname = prefix+'.save/data-file-schema.xml' xmldoc = minidom.parse(fname) item = xmldoc.getElementsByTagName('spinorbit')[0] lSOC = item.childNodes[0].data return lSOC # Check if the calculation includes PAW def hasPAW(prefix): fname = prefix+'.save/data-file-schema.xml' xmldoc = minidom.parse(fname) item = xmldoc.getElementsByTagName('paw')[0] lPAW = (item.childNodes[0].data == 'true') return lPAW # Check if the calculation used .fc or .fc.xml files def hasfc(prefix): fname = str(prefix)+'.fc.xml' if (os.path.isfile(fname)): lfc = True else: fname_no_xml = fname.strip(".xml") if (os.path.isfile(fname_no_xml)): lfc = True else: lfc = False return lfc # check if calculation used xml files (irrelevant of presence of SOC) def hasXML(prefix): # check for a file named prefix.dyn1.xml # if it exists => return True else return False fname = os.path.join(prefix + ".dyn1.xml") if os.path.isfile(fname): return True # check if the other without .xml extension exists # if not raise an error fname_no_xml = fname.strip(".xml") class FileNotFoundError(Exception): pass if not os.path.isfile(fname_no_xml): raise FileNotFoundError( "No dyn0 file found cannot tell if xml format was used.") return False # Check if the calculation was done in sequential def isSEQ(prefix): fname = '_ph0/'+str(prefix)+'.dvscf' if (os.path.isfile(fname)): lseq = True else: lseq = False return lseq # Enter the number of irr. q-points #user_input = input( # 'Enter the prefix used for PH calculations (e.g. diam)\n') prefix = 'ag' # # Test if SOC # SOC = hasSOC(prefix) # Test if '.xml' files are used XML = hasXML(prefix) # Test if PAW PAW = hasPAW(prefix) # Test if fc fc = hasfc(prefix) # Test if seq. or parallel run SEQ = isSEQ(prefix) if True: # this gets the nqpt from the outputfiles nqpt = get_nqpt(prefix) else: # Enter the number of irr. q-points user_input = input( 'Enter the number of irreducible q-points\n') nqpt = user_input try: nqpt = int(user_input) except ValueError: raise Exception('The value you enter is not an integer!') os.system('mkdir save 2>/dev/null') for iqpt in range(1, nqpt+1): label = str(iqpt) # Case calculation in seq. if SEQ: # Case with XML files if XML: os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml') os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix + '.dyn_q'+label+'.xml') if (iqpt == 1): os.system('cp _ph0/'+prefix+'.dvscf* save/'+prefix+'.dvscf_q' + label) os.system('cp -r _ph0/'+prefix+'.phsave save/') if fc: os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml') if PAW: os.system('cp _ph0/'+prefix+'.dvscf_paw* save/'+prefix + '.dvscf_paw_q'+label) else: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf* save/'+prefix+'.dvscf_q'+label) os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') if PAW: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf_paw* save/'+prefix+'.dvscf_paw_q'+label) # Case without XML files else: os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q' + label) if (iqpt == 1): os.system('cp _ph0/'+prefix+'.dvscf save/'+prefix+'.dvscf_q' + label) os.system('cp -r _ph0/'+prefix+'.phsave save/') if fc: os.system('cp '+prefix+'.fc save/ifc.q2r') if PAW: os.system('cp _ph0/'+prefix+'.dvscf_paw save/'+prefix + '.dvscf_paw_q'+label) else: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf save/'+prefix+'.dvscf_q'+label) os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') if PAW: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf_paw save/'+prefix+'.dvscf_paw_q'+label) else: # Case with XML format if XML: os.system('cp '+prefix+'.dyn0 '+prefix+'.dyn0.xml') os.system('cp '+prefix+'.dyn'+str(iqpt)+'.xml save/'+prefix + '.dyn_q'+label+'.xml') if (iqpt == 1): os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q' + label) os.system('cp -r _ph0/'+prefix+'.phsave save/') if fc: os.system('cp '+prefix+'.fc.xml save/ifc.q2r.xml') if PAW: os.system('cp _ph0/'+prefix+'.dvscf_paw1 save/'+prefix + '.dvscf_paw_q'+label) else: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf1 save/'+prefix+'.dvscf_q'+label) os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') if PAW: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf_paw1 save/'+prefix+'.dvscf_paw_q'+label) # Case without XML format else: os.system('cp '+prefix+'.dyn'+str(iqpt)+' save/'+prefix+'.dyn_q' + label) if (iqpt == 1): os.system('cp _ph0/'+prefix+'.dvscf1 save/'+prefix+'.dvscf_q' + label) os.system('cp -r _ph0/'+prefix+'.phsave save/') if fc: os.system('cp '+prefix+'.fc save/ifc.q2r') if PAW: os.system('cp _ph0/'+prefix+'.dvscf_paw1 save/'+prefix + '.dvscf_paw_q'+label) else: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf1 save/'+prefix+'.dvscf_q'+label) os.system('rm _ph0/'+prefix+'.q_'+str(iqpt)+'/*wfc*') if PAW: os.system('cp _ph0/'+prefix+'.q_'+str(iqpt)+'/'+prefix + '.dvscf_paw1 save/'+prefix+'.dvscf_paw_q'+label)