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59 lines
1.9 KiB
59 lines
1.9 KiB
# CMMDE function for xTB standalone program |
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import os |
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def xtb(job,geom,nproc,product,temperature,nrun,npoint,anopt,kpush,kpull,ppull,alp,distance,angle,dihedral,scanmode,maxiter,scan): |
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with open('run.sh','w') as fout: |
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print("""#!/bin/bash |
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#SBATCH --nodes=1 |
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#SBATCH --ntasks=1 |
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#SBATCH --cpus-per-task=1 |
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#SBATCH --time=168:0:0 |
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export OMP_NUM_THREADS={} |
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cd $PWD""".format(nproc),file=fout) |
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if 'opt' in job: |
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print("$XTB_COMMAND {} --opt -P {} > xtb.out".format(geom,nproc),file=fout) |
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if 'freq' in job: |
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print("$XTB_COMMAND {} --hess -P {} --input cmmd.in > xtb.out".format(geom,nproc), file=fout) |
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if 'opt' in job and 'freq' in job: |
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print("$XTB_COMMAND {} --ohess -P {} --input cmmd.in > xtb.out".format(geom,nproc),file=fout) |
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if 'path' in job: |
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print("$XTB_COMMAND {} --path {} --input cmmd.in -P {} > xtb.out".format(geom,product,nproc),file=fout) |
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if 'scan' in job: |
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print("$XTB_COMMAND {} --opt -P {} --input cmmd.in > xtb.out".format(geom,nproc), file=fout) |
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if 'freq' in job: |
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with open('cmmd.in', 'w') as f: |
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print("""$thermo |
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temp={}""".format(temperature),file=f) |
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if 'path' in job: |
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with open("cmmd.in", 'w') as f: |
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print("""$path |
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nrun={} |
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npoint={} |
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anopt={} |
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kpush={} |
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kpull={} |
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ppull={} |
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alp={} |
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$end""".format(nrun,npoint,anopt,kpush,kpull,ppull,alp),file=f) |
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if 'scan' in job: |
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with open("cmmd.in",'w') as f: |
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print("$constrain",file=f) |
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if distance != 'None': |
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print("distance: {}".format(distance),file=f) |
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if angle != 'None': |
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print("angle: {}".format(angle),file=f) |
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if dihedral != 'None': |
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print("dihedral: {}".format(dihedral),file=f) |
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print("$scan",file=f) |
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if scanmode != 'None': |
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print("mode = {}".format(scanmode),file=f) |
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scan = scan.split(";") |
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for index, i in enumerate(scan): |
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print("{}: {}".format(index+1,i),file=f) |
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print("""$opt |
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maxcycle = {}""".format(maxiter),file=f) |
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os.system('sbatch run.sh') |
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