chiN.append(chi[itterlist[chi_loc]]) WDIR_fieldpath = os.path.join(WDIR,fieldpath) if p==0 or args.chainbool==False: fieldsin_path = os.path.join(args.seed_path,f'{Phase}_fields.in') shutil.copy(fieldsin_path,WDIR_fieldpath) else: shutil.copy(fieldsin_path,WDIR_fieldpath) #replace list for make input file REPLACE_lIST = [fieldpath,chain_list,chiN,d,args.chain_label,args.contour_step,args.timestep,args.stressscale,\ args.forcescale,args.initial_box_size[q],[args.number_of_planewaves[q]],args.reference_length,\ args.cell_updater,args.force_tol,args.stress_tol,args.field_updater] make_input(Phase,REPLACE_lIST,WDIR) #make submit file incase you want to run the simulation individually make_submit(args,Phase) if args.submitpolyfts: os.chdir(WDIR) cmd="qsub submit.sh" subprocess.call(cmd.split()) os.chdir(IDIR) time.sleep(1) #runpolyfts for serial if args.runpolyfts: if args.NThreads[q]==1: os.chdir(WDIR)
print('Delete!') continue if reparam_itter_store_count[i] == len(param_full_order): break Box_initial = 10 if reparam_itter_store_count[i] == 0: paramlist = [dS, DT, lambda_stress, lambda_force] replace_list.append([field_path,chain_list,chiN,npw,\ Box_initial,d,jobname,paramlist[0],\ paramlist[1],paramlist[2],paramlist[3]]) else: DT = DT * tune paramlist = [dS, DT, lambda_stress, lambda_force] replace_list.append([field_path,chain_list,chiN,npw,\ Box_initial,d,jobname,paramlist[0],\ paramlist[1],paramlist[2],paramlist[3]]) WDIR_NAME = 'L_' + str(Ssweep[i]) WDIR = os.path.join(IDIR, WDIR_NAME) jobstatus = 0 os.makedirs(WDIR) make_input(phase, replace_list[i], WDIR) past_field_dir.append(WDIR) print('pass') i += 1 itter = +1
chain_list+=sidechain_list #pass internal checks check_equality(len(chain_list)==0,False,"Need more than 0 chains") for l in range(0,len(chain_list),1): check_equality(len(chain_list[l])>6,False,"Too many side chain inputs") check_equality(len(chain_list)!=0,True,"Need more than 0 chains") list_of_checks = [[len(chain_list[l][2]),len(chain_list[l][3]),'check chain species and composition'],\ [np.isclose(np.sum(chain_list[l][3]),1),True,'backbone composition does not sum to 1']] for checkchecks in list_of_checks: check_equality(checkchecks[0],checkchecks[1],checkchecks[2]) REPLACE_lIST = [fieldpath,chain_list,chiN,d,chain_label,dS,dt,stress_scale,\ force_scale,InitialL0Guess[k],SpaceGroup[k]] make_input(PhaseList[k],REPLACE_lIST,WDIR) if NThreads[k] == 1: submitfile='SEEDS/submit.sh' elif NThreads[k] == -1: if PhaseList[k] != 'SIGMA': submitfile='SEEDS/submitGPU.sh' else: submitfile='SEEDS/submitGPU-P100.sh' else: submitfile='SEEDS/submitPLL.sh' with open('%s/submit.sh' % WDIR, 'w') as fout: