From c6e318665c20965998178e923131c7ef034c30fd Mon Sep 17 00:00:00 2001 From: Tao Date: Mon, 11 Dec 2017 13:04:46 -0800 Subject: [PATCH 01/13] org --- examples/05_vasp_raman/{results => }/readme.txt | 0 examples/05_vasp_raman/results/{results => }/CHG | 0 examples/05_vasp_raman/results/{results => }/CHGCAR | 0 examples/05_vasp_raman/results/{results => }/CONTCAR | 0 examples/05_vasp_raman/results/{results => }/DOSCAR | 0 examples/05_vasp_raman/results/{results => }/DYNMAT | 0 examples/05_vasp_raman/results/{results => }/EIGENVAL | 0 examples/05_vasp_raman/results/{results => }/IBZKPT | 0 examples/05_vasp_raman/results/{results => }/INCAR | 0 examples/05_vasp_raman/results/{results => }/KPOINTS | 0 examples/05_vasp_raman/results/{results => }/LOG | 0 examples/05_vasp_raman/results/{results => }/OSZICAR | 0 examples/05_vasp_raman/results/{results => }/OUTCAR.0001.+1.out | 0 examples/05_vasp_raman/results/{results => }/OUTCAR.0001.-1.out | 0 examples/05_vasp_raman/results/{results => 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similarity index 100% rename from examples/05_vasp_raman/results/results/phonon/WAVECAR rename to examples/05_vasp_raman/results/phonon/WAVECAR diff --git a/examples/05_vasp_raman/results/results/phonon/XDATCAR b/examples/05_vasp_raman/results/phonon/XDATCAR similarity index 100% rename from examples/05_vasp_raman/results/results/phonon/XDATCAR rename to examples/05_vasp_raman/results/phonon/XDATCAR diff --git a/examples/05_vasp_raman/results/results/phonon/vasprun.xml b/examples/05_vasp_raman/results/phonon/vasprun.xml similarity index 100% rename from examples/05_vasp_raman/results/results/phonon/vasprun.xml rename to examples/05_vasp_raman/results/phonon/vasprun.xml diff --git a/examples/05_vasp_raman/results/results/vasp.nodes b/examples/05_vasp_raman/results/vasp.nodes similarity index 100% rename from examples/05_vasp_raman/results/results/vasp.nodes rename to examples/05_vasp_raman/results/vasp.nodes diff --git a/examples/05_vasp_raman/results/results/vasp_raman.dat b/examples/05_vasp_raman/results/vasp_raman.dat similarity index 100% rename from examples/05_vasp_raman/results/results/vasp_raman.dat rename to examples/05_vasp_raman/results/vasp_raman.dat diff --git a/examples/05_vasp_raman/results/results/vasp_raman.out b/examples/05_vasp_raman/results/vasp_raman.out similarity index 100% rename from examples/05_vasp_raman/results/results/vasp_raman.out rename to examples/05_vasp_raman/results/vasp_raman.out diff --git a/examples/05_vasp_raman/results/results/vasprun.xml b/examples/05_vasp_raman/results/vasprun.xml similarity index 100% rename from examples/05_vasp_raman/results/results/vasprun.xml rename to examples/05_vasp_raman/results/vasprun.xml diff --git a/examples/05_vasp_raman/results/working_folder/inp/KPOINTS b/examples/05_vasp_raman/working_folder/inp/KPOINTS similarity index 100% rename from examples/05_vasp_raman/results/working_folder/inp/KPOINTS rename to examples/05_vasp_raman/working_folder/inp/KPOINTS diff --git a/examples/05_vasp_raman/results/working_folder/inp/POSCAR b/examples/05_vasp_raman/working_folder/inp/POSCAR similarity index 100% rename from examples/05_vasp_raman/results/working_folder/inp/POSCAR rename to examples/05_vasp_raman/working_folder/inp/POSCAR diff --git a/examples/05_vasp_raman/results/working_folder/inp/POTCAR b/examples/05_vasp_raman/working_folder/inp/POTCAR similarity index 100% rename from examples/05_vasp_raman/results/working_folder/inp/POTCAR rename to examples/05_vasp_raman/working_folder/inp/POTCAR From fad65d91eb43333090ead8e2707462ce773f8003 Mon Sep 17 00:00:00 2001 From: Tao Date: Mon, 11 Dec 2017 13:05:26 -0800 Subject: [PATCH 02/13] bugfix --- examples/05_vasp_raman/raman.pdf | Bin 0 -> 139710 bytes 1 file changed, 0 insertions(+), 0 deletions(-) create mode 100644 examples/05_vasp_raman/raman.pdf diff --git a/examples/05_vasp_raman/raman.pdf b/examples/05_vasp_raman/raman.pdf new file mode 100644 index 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C3Bzds literal 0 HcmV?d00001 diff --git a/examples/05_vasp_raman/readme.txt b/examples/05_vasp_raman/doc/readme.txt similarity index 100% rename from examples/05_vasp_raman/readme.txt rename to examples/05_vasp_raman/doc/readme.txt From c864cf434658765d0f6ea00893e5149a0ddf8bec Mon Sep 17 00:00:00 2001 From: Tao Date: Wed, 13 Dec 2017 00:02:53 -0800 Subject: [PATCH 04/13] new --- tools/vasp/add-na-water-poscar.py | 5 ++++- tools/vasp/gather_poscars.py | 19 +++++++++++++++++++ 2 files changed, 23 insertions(+), 1 deletion(-) create mode 100644 tools/vasp/gather_poscars.py diff --git a/tools/vasp/add-na-water-poscar.py b/tools/vasp/add-na-water-poscar.py index 2359c60..a35059e 100644 --- a/tools/vasp/add-na-water-poscar.py +++ b/tools/vasp/add-na-water-poscar.py @@ -1,3 +1,6 @@ +""" +generate water solvated interface +""" equil_mdp = """ title = DFF generated gromacs input file cpp = /usr/bin/cpp @@ -281,6 +284,6 @@ def get_restrain(): for i in fixed_atoms: cmd += "%d "%i os.popen(cmd) -os.rename("POSCAR", "POSCAR-tmp") +#os.rename("POSCAR", "POSCAR-tmp") diff --git a/tools/vasp/gather_poscars.py b/tools/vasp/gather_poscars.py new file mode 100644 index 0000000..eed1b3d --- /dev/null +++ b/tools/vasp/gather_poscars.py @@ -0,0 +1,19 @@ +!/usr/bin/env python + +import os, shutil + +n = 0 +for i in os.listdir("."): + if os.path.isdir(i): + os.chdir(i) + poscars = [] + for j in os.listdir("."): + if j.startswith("POSCAR"): + poscars.append(j) + poscars.sort() + for k in poscars: + shutil.copy(k, "../POSCAR_%06d"%n) + n += 1 + os.chdir("..") + + From 9a3a6156c06790e2d9a8ec899d13951641638bcb Mon Sep 17 00:00:00 2001 From: Tao Cheng Date: Tue, 2 Jan 2018 00:00:52 -0600 Subject: [PATCH 05/13] bugfix --- tools/stampede2/job.py | 39 ++++++++++++++++++++++++++-------- tools/stampede2/tocheng-ion.py | 23 ++++++++++++++++++++ 2 files changed, 53 insertions(+), 9 deletions(-) create mode 100755 tools/stampede2/tocheng-ion.py diff --git a/tools/stampede2/job.py b/tools/stampede2/job.py index 1d95393..41465e3 100755 --- a/tools/stampede2/job.py +++ b/tools/stampede2/job.py @@ -4,6 +4,7 @@ run_jobs = [] wait_jobs = [] +block_jobs = [] total_jobs = "" f = os.popen("showq -u") @@ -13,20 +14,22 @@ for i in f: if i.strip().startswith("WAITING JOBS"): break - if i.strip().startswith("Total Jobs"): - totoal_jobs = i - break run_jobs.append(i) + for i in f: - if i.strip().startswith("COMPLETING/ERRORED JOBS"): + if i.strip().startswith("BLOCKED JOBS"): break if i.strip().startswith("Total Jobs"): - totoal_jobs = i + total_jobs = i break wait_jobs.append(i) -#print run_jobs -#print wait_jobs +for i in f: + if i.strip().startswith("Total Jobs"): + total_jobs = i + break + block_jobs.append(i) + f.close() if len(run_jobs) > 3: @@ -47,8 +50,8 @@ for j in f: if j.strip().startswith("WorkDir"): tokens = j.strip().split() - workfolder = tokens[0].split("=")[1][21:] - workfolder = "~" + workfolder + workfolder = tokens[0].split("=")[1] + #workfolder = "~" + workfolder break print workfolder f.close() @@ -71,6 +74,24 @@ print workfolder f.close() +if len(block_jobs) > 3: + print "-"*20, + print "Jobs blocking", + print "-"*20 + for i in block_jobs[2:-1]: + tokens = i.strip().split() + jobid = tokens[0] + print jobid, + f = os.popen("scontrol show job %s"%jobid) + for j in f: + if j.strip().startswith("WorkDir"): + tokens = j.strip().split() + workfolder = tokens[0].split("=")[1][21:] + workfolder = "~" + workfolder + break + print workfolder + f.close() + print "-"*20, print "Jobs summary", print "-"*20 diff --git a/tools/stampede2/tocheng-ion.py b/tools/stampede2/tocheng-ion.py new file mode 100755 index 0000000..9c465fa --- /dev/null +++ b/tools/stampede2/tocheng-ion.py @@ -0,0 +1,23 @@ +#!/usr/bin/env python + +import os +import sys +import argparse + +def main(): + parser = argparse.ArgumentParser() + parser.add_argument("fname", nargs="+", help="geo file name") + parser.add_argument("-o", default="/net/hulk/PMD/tcheng/download", help="convert the file to other formats (geo, xyz, gjf, lammps)") + args = parser.parse_args() + files = args.fname + folder = args.o + ip = "ion.wag.caltech.edu" + usr = "chengtao" + cmd = "scp -r " + cmd += " ".join(files) + cmd += " "+usr+"@"+ip+":"+folder + os.system(cmd) + +if __name__ == "__main__": + main() + From 0164cc6777c0bc16d1a21102931a98be20a38143 Mon Sep 17 00:00:00 2001 From: Tao Date: Fri, 5 Jan 2018 10:45:23 -0800 Subject: [PATCH 06/13] add --- tools/vasp/ana-fe.sh | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/tools/vasp/ana-fe.sh b/tools/vasp/ana-fe.sh index 571f02a..235cf47 100644 --- a/tools/vasp/ana-fe.sh +++ b/tools/vasp/ana-fe.sh @@ -1,5 +1,5 @@ cmdall "tar -xvzf *.tar.gz" -cmdall "cd 4* && python ~/Soft/simpy/tools/vasp/fe_slow.py " -cat ./*/4*/ave*.dat > fe.dat +cmdall "cd 5* && python ~/Soft/simpy/tools/vasp/fe_slow.py " +cat ./*/5*/ave*.dat > fe.dat python ~/Soft/simpy/tools/math/int.py From 7a5490e796dd03f3c06ffdbd9c149e6a57ba1298 Mon Sep 17 00:00:00 2001 From: Tao Date: Fri, 5 Jan 2018 11:26:18 -0800 Subject: [PATCH 07/13] bugfix --- tools/towhee/pdb2towheegcmc.py | 338 +++++++++++++++++++++++++++++++++ 1 file changed, 338 insertions(+) create mode 100755 tools/towhee/pdb2towheegcmc.py diff --git a/tools/towhee/pdb2towheegcmc.py b/tools/towhee/pdb2towheegcmc.py new file mode 100755 index 0000000..a139973 --- /dev/null +++ b/tools/towhee/pdb2towheegcmc.py @@ -0,0 +1,338 @@ +#!/usr/bin/env python + +""" +@note: require MCCCS Towhee +@usage: pdb2towheecoords pdbfile nmol +""" + +import sys, os, socket +LIB = '' + +print socket.gethostname() + +if socket.gethostname() == "cluster.hpc.org": + LIB = "/home/chengtao/packages/simpy/simpy/lib" +elif socket.gethostname() == "tao-laptop": + LIB = "/home/tao/Nutstore/code/simupy/lib" +elif socket.gethostname() == "atom.wag.caltech.edu": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "ion.wag.caltech.edu": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "giant12": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif "comet" in socket.gethostname(): + LIB = "/home/tcheng/soft/simpy/lib" +elif socket.gethostname() == "tao-Precision-Tower-3420": + LIB = "/home/tao/Soft/simpy/lib" +elif socket.gethostname() == "zwicky": + LIB = "/home/tcheng/Soft/simpy/lib" +elif "onyx" in socket.gethostname(): + LIB = "/p/home/taocheng/src/simpy/lib" +elif socket.gethostname() == "tao-ThinkCentre-M79": + LIB = "/home/tao/Soft/simpy/lib" +elif "stampede2" in socket.gethostname(): + LIB = "/home1/04076/tg833760/soft/simpy/lib" + +sys.path.insert(0 , LIB) + +from mytype import System, Molecule, Atom +from pdb import Pdb +from output_conf import toTowheecoords +from utilities import lattice2v +from cons import ELEMENT2MASS, ELEMENT2ATN, A2Bohr + +UFF ={"Pt":"Pt4+2", "Cl":"Cl", "O":"O_3"} + +water = """#water +input_style +'basic connectivity map' +nunit +3 +nmaxcbmc +3 +lpdbnames +F +forcefield +'UFF' +charge_assignment +'manual' +unit ntype +1 'H_' 0.4d0 +vibration +1 +2 +improper +0 +unit ntype +2 'O_3' -0.8d0 +vibration +2 +1 3 +improper +0 +unit ntype +3 'H_' 0.4d0 +vibration +1 +2 +improper +0 +""" + +if len(sys.argv) > 2: + nmol = int(sys.argv[2]) + a = Pdb(sys.argv[1]) + b = a.parser() + b.assignAtomTypes() + b.assignEleTypes() + toTowheecoords(b) + + xx, xy, xz, yy, yz, zz = lattice2v(b.pbc) + la = [xx, 0.0, 0.0] + lb = [xy, yy, 0.0] + lc = [xz, yz, zz] + print la + print lb + print lc + + o = open("towhee_input", "w") + o.write("inputformat\n") + o.write("'Towhee'\n") + o.write("ensemble\n") + o.write("'uvt'\n") + o.write("temperature\n") + o.write("256.0d0\n") + o.write("nmolty\n") + o.write("2\n") + o.write("nmolectyp\n") + o.write("1 %d\n"%nmol) + o.write("chempot\n") + o.write("#10422.0d0\n") + o.write("-14359.426d0\n") + o.write("143509.426d0\n") + o.write("numboxes\n") + o.write("1\n") + o.write("stepstyle\n") + o.write("'moves'\n") + o.write("nstep\n") + o.write("%d\n"%(nmol*20)) + o.write("printfreq\n") + o.write("10 \n") + o.write("blocksize\n") + o.write("20\n") + o.write("moviefreq\n") + o.write("100000\n") + o.write("backupfreq\n") + o.write("1000\n") + o.write("runoutput\n") + o.write("'full'\n") + o.write("pdb_output_freq\n") + o.write("100000\n") + o.write("louthist\n") + o.write("T\n") + o.write("hist_label\n") + o.write(" 1\n") + o.write("hist_suffix\n") + o.write("'d'\n") + o.write("hist_nequil\n") + o.write(" 10\n") + o.write("histcalcfreq\n") + o.write("5\n") + o.write("histdumpfreq\n") + o.write("10\n") + o.write("pressure_virial_freq\n") + o.write("20\n") + o.write("trmaxdispfreq\n") + o.write("1000\n") + o.write("volmaxdispfreq\n") + o.write("1000\n") + o.write("potentialstyle\n") + o.write("'internal'\n") + o.write("ffnumber\n") + o.write("1\n") + o.write("ff_filename\n") + o.write("/home/tao/Soft/towhee/towhee-7.2.0/ForceFields/towhee_ff_UFF\n") + o.write("classical_potential\n") + o.write("'UFF 12-6' \n") + o.write("classical_mixrule\n") + o.write("'Geometric'\n") + o.write("lshift\n") + o.write(".false.\n") + o.write("ltailc\n") + o.write(".true.\n") + o.write("rmin \n") + o.write("1.0d0 \n") + o.write("rcut \n") + o.write("4.0d0\n") + o.write("rcutin \n") + o.write("4.0d0 \n") + o.write("electrostatic_form\n") + o.write("'coulomb'\n") + o.write("coulombstyle\n") + o.write("'ewald_fixed_kmax'\n") + o.write("kalp \n") + o.write("5.6d0\n") + o.write("kmax\n") + o.write("5\n") + o.write("dielect\n") + o.write("1.0d0\n") + o.write("linit \n") + o.write("T\n") + o.write("initboxtype\n") + o.write("'dimensions'\n") + o.write("initstyle\n") + o.write("'coords'\n") + o.write("'full cbmc'\n") + o.write("initlattice\n") + o.write("'none' \n") + o.write("'none' \n") + o.write("initmol\n") + o.write("1\n") + o.write("0\n") + o.write("inix iniy iniz\n") + o.write("3 3 9 \n") + o.write("hmatrix\n") + for ii in la: + o.write("%.6fd0 "%ii) + o.write("\n") + for ii in lb: + o.write("%.6fd0 "%ii) + o.write("\n") + for ii in lc: + o.write("%.6fd0 "%ii) + o.write("\n") + o.write("pmuvtcbswap\n") + o.write("0.25d0\n") + o.write(" pmuvtcbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pm1boxcbswap\n") + o.write("0.0d0\n") + o.write(" pm1cbswmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmavb1\n") + o.write("0.0d0\n") + o.write(" pmavb1in\n") + o.write(" 0.5d0\n") + o.write(" pmavb1mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb1ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb1rad\n") + o.write(" 4.0d0\n") + o.write("pmavb2\n") + o.write("0.0d0\n") + o.write(" pmavb2in\n") + o.write(" 0.5\n") + o.write(" pmavb2mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb2ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb2rad\n") + o.write(" 4.0d0\n") + o.write("pmavb3\n") + o.write("0.0d0\n") + o.write(" pmavb3mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb3ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb3rad\n") + o.write(" 4.0d0\n") + o.write("pmcb\n") + o.write("0.50d0\n") + o.write(" pmcbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" pmall\n") + o.write(" 0.0d0 0.0d0\n") + o.write("pmback\n") + o.write("0.0d0\n") + o.write(" pmbkmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmpivot\n") + o.write("0.0d0\n") + o.write(" pmpivmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmconrot\n") + o.write("0.0d0\n") + o.write(" pmcrmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmcrback\n") + o.write("0.0d0\n") + o.write(" pmcrbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmplane\n") + o.write("0.0d0\n") + o.write(" pmplanebox\n") + o.write(" 1.0d0\n") + o.write(" planewidth\n") + o.write(" 3.0d0\n") + o.write("pmrow\n") + o.write("0.0d0\n") + o.write(" pmrowbox\n") + o.write(" 1.0d0\n") + o.write(" rowwidth\n") + o.write(" 3.0d0\n") + o.write("pmtraat\n") + o.write("0.0d0\n") + o.write(" pmtamt\n") + o.write(" 1.0d0 0.0d0\n") + o.write(" rmtraa\n") + o.write(" 0.5d0\n") + o.write(" tatraa\n") + o.write(" 0.5d0\n") + o.write("pmtracm\n") + o.write("0.75d0\n") + o.write(" pmtcmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" rmtrac\n") + o.write(" 0.5d0\n") + o.write(" tatrac\n") + o.write(" 0.5d0\n") + o.write("pmrotate\n") + o.write("1.0d0\n") + o.write(" pmromt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" rmrot\n") + o.write(" 0.05d0\n") + o.write(" tarot\n") + o.write(" 0.5d0\n") + o.write("cbmc_formulation\n") + o.write("'Martin and Siepmann 1999 + Martin and Thompson 2004'\n") + o.write("cbmc_setting_style\n") + o.write("'default ideal'\n") + o.write("#substract\n") + o.write("input_style\n") + o.write("'basic connectivity map'\n") + o.write("nunit\n") + n = 0 + eles = [] + f = open("towhee_coords", "r") + for i in f: + tokens = i.strip().split() + if len(tokens) > 3: + ele = tokens[-1] + eles.append(ele) + n += 1 + f.close() + o.write("%d\n"%n) + o.write("nmaxcbmc\n") + o.write("%d\n"%n) + o.write("lpdbnames\n") + o.write("F\n") + o.write("forcefield\n") + o.write("'UFF'\n") + o.write("charge_assignment\n") + o.write("'manual'\n") + for i in range(len(eles)): + o.write("unit ntype qqatom\n") + o.write("%d '%s' 0.0d0\n"%(i+1, UFF[eles[i]])) + o.write("vibration\n") + o.write("0\n") + o.write("improper\n") + o.write("0\n") + o.write(water) + +else: + pass From 110ba5257f35fc4dd927c959a726690737e4c145 Mon Sep 17 00:00:00 2001 From: Tao Date: Fri, 5 Jan 2018 12:07:53 -0800 Subject: [PATCH 08/13] bugfix --- lib/e_2_pdb.py | 3 ++- lib/output_conf.py | 17 +++++++++++++++++ 2 files changed, 19 insertions(+), 1 deletion(-) diff --git a/lib/e_2_pdb.py b/lib/e_2_pdb.py index 70422b3..080231c 100644 --- a/lib/e_2_pdb.py +++ b/lib/e_2_pdb.py @@ -5,7 +5,7 @@ import argparse from mytype import System, Molecule, Atom from pdb import Pdb -from output_conf import toReaxLammps, toGeo, toPdb, toMsd, toXyz, toMusic, toPoscar, toJdft, toCfg +from output_conf import toReaxLammps, toGeo, toPdb, toMsd, toXyz, toMusic, toPoscar, toJdft, toCfg, toTowheecoords def usage(): print """python e_2_pdb [pbc|nopbc] @@ -58,6 +58,7 @@ def withPbc(testfile="supper.pdb", args=''): toPoscar(b,) toCfg(b,) toJdft(b,) + toTowheecoords(b) if args: if args.element: toPdb(b, "out.pdb", 1) diff --git a/lib/output_conf.py b/lib/output_conf.py index 8bc9db7..f620707 100644 --- a/lib/output_conf.py +++ b/lib/output_conf.py @@ -646,3 +646,20 @@ def toCfg(system, outfile="out.cfg"): o.write("%20.15f%20.15f%20.15f\n"%(xf, yf, zf)) o.close() +def toTowheecoords(system, outfile="towhee_coords"): + """ output to towhee_coords file format + """ + o = open(outfile, 'w') + for i in system.atoms: + line = '' + line += "%25.15f"%i.x[0] + line += "%25.15f"%i.x[1] + line += "%25.15f"%i.x[2] + if len(i.element) > 0: + line += "%10s"%i.element + else: + line += "%10s"%i.name + line += "\n" + o.write(line) + o.close() + From 9e918d3fc01be23e55c206e2f26cf3016e6fe053 Mon Sep 17 00:00:00 2001 From: Tao Cheng Date: Thu, 18 Jan 2018 21:48:05 -0600 Subject: [PATCH 09/13] bugfix --- tools/stampede2/job.py | 19 +++++++++++++++++-- tools/vasp/ana-fe.py | 9 +++++++++ tools/vasp/get_potcar.py | 2 +- 3 files changed, 27 insertions(+), 3 deletions(-) create mode 100644 tools/vasp/ana-fe.py diff --git a/tools/stampede2/job.py b/tools/stampede2/job.py index 41465e3..e4c0ed7 100755 --- a/tools/stampede2/job.py +++ b/tools/stampede2/job.py @@ -4,9 +4,11 @@ run_jobs = [] wait_jobs = [] +complete_or_err_jobs = [] block_jobs = [] total_jobs = "" +end_flag = 0 f = os.popen("showq -u") for i in f: if i.strip().startswith("ACTIVE JOBS"): @@ -17,18 +19,31 @@ run_jobs.append(i) for i in f: + if i.strip().startswith("COMPLETING"): + break if i.strip().startswith("BLOCKED JOBS"): break if i.strip().startswith("Total Jobs"): + end_flag = 1 total_jobs = i break wait_jobs.append(i) for i in f: + if i.strip().startswith("BLOCKED JOBS"): + break if i.strip().startswith("Total Jobs"): - total_jobs = i + end_flag = 1 + total_jobs = i break - block_jobs.append(i) + complete_or_err_jobs.append(i) + +if not end_flag: + for i in f: + if i.strip().startswith("Total Jobs"): + total_jobs = i + break + block_jobs.append(i) f.close() diff --git a/tools/vasp/ana-fe.py b/tools/vasp/ana-fe.py new file mode 100644 index 0000000..2a61e2a --- /dev/null +++ b/tools/vasp/ana-fe.py @@ -0,0 +1,9 @@ +import os, socket + +hostname = socket.gethostname() +if "stampede2.tacc.utexas.edu" in hostname: + os.system('cmdall "tar -xvzf *.tar.gz"') + os.system('cmdall "cd 6* && python ~/soft/simpy/tools/vasp/fe_slow.py "') + os.system('cat ./*/6*/ave*.dat > fe.dat') + os.system('python ~/soft/simpy/tools/math/int.py') + diff --git a/tools/vasp/get_potcar.py b/tools/vasp/get_potcar.py index c99e29d..8a4ccfb 100755 --- a/tools/vasp/get_potcar.py +++ b/tools/vasp/get_potcar.py @@ -42,7 +42,7 @@ "Ag":"Ag", "Se":"Se", "B":"B", "He":"He", "Ar":"Ar", "Xe":"Xe", "Kr":"Kr", "Mo": "Mo", "Fe": "Fe", "As": "As", "Ge": "Ge", "Sc": "Sc", "Zr": "Zr", "Y": "Y_sv", "Zn": "Zn", "Cd": "Cd", "V": "V", "Mn": "Mn", "Co": "Co", - "Nb": "Nb_sv", "Tc": "Tc", "Ru": "Ru", "Rh": "Rh", "Pd": "Pd"} + "Nb": "Nb_sv", "Tc": "Tc", "Ru": "Ru", "Rh": "Rh", "Pd": "Pd", "Ne": "Ne"} if socket.gethostname() == "cluster.hpc.org": POT_DATA_BASE = "/project/source/VASP/vasp.5.3.5/potcar/potpaw_PBE" From 5e04ce0d8c67e3913c35c5ffac00e79688445006 Mon Sep 17 00:00:00 2001 From: Tao Date: Fri, 2 Feb 2018 02:26:49 -0800 Subject: [PATCH 10/13] bugfix --- tools/linux/cmdall | 5 +- tools/towhee/pdb2towheegcmc.py | 3 +- tools/towhee/pdb2towheegcmc.py.0 | 338 ++++++++++++++++++++++++++++++ tools/towhee/pdb2towheegcmc.py.1 | 339 +++++++++++++++++++++++++++++++ 4 files changed, 683 insertions(+), 2 deletions(-) create mode 100755 tools/towhee/pdb2towheegcmc.py.0 create mode 100644 tools/towhee/pdb2towheegcmc.py.1 diff --git a/tools/linux/cmdall b/tools/linux/cmdall index 0b4462b..9501da1 100755 --- a/tools/linux/cmdall +++ b/tools/linux/cmdall @@ -32,7 +32,10 @@ def exec_folders(dlist, cmd, args): print "cmd processing in %s"%os.getcwd() if args.arg: folder = os.path.basename(os.getcwd()) - run += " %s"%folder + print folder + run = run.replace("xx", folder) + if args.v: + print "cmd is %s"%run os.system(run) os.chdir("..") diff --git a/tools/towhee/pdb2towheegcmc.py b/tools/towhee/pdb2towheegcmc.py index a139973..a2f53b0 100755 --- a/tools/towhee/pdb2towheegcmc.py +++ b/tools/towhee/pdb2towheegcmc.py @@ -41,7 +41,8 @@ from utilities import lattice2v from cons import ELEMENT2MASS, ELEMENT2ATN, A2Bohr -UFF ={"Pt":"Pt4+2", "Cl":"Cl", "O":"O_3"} +UFF ={"Pt":"Pt4+2", "Cl":"Cl", "O":"O_3", + "H":"H_", "C":"C_3", "N":"N_3", "Fe":"Fe3+2"} water = """#water input_style diff --git a/tools/towhee/pdb2towheegcmc.py.0 b/tools/towhee/pdb2towheegcmc.py.0 new file mode 100755 index 0000000..a139973 --- /dev/null +++ b/tools/towhee/pdb2towheegcmc.py.0 @@ -0,0 +1,338 @@ +#!/usr/bin/env python + +""" +@note: require MCCCS Towhee +@usage: pdb2towheecoords pdbfile nmol +""" + +import sys, os, socket +LIB = '' + +print socket.gethostname() + +if socket.gethostname() == "cluster.hpc.org": + LIB = "/home/chengtao/packages/simpy/simpy/lib" +elif socket.gethostname() == "tao-laptop": + LIB = "/home/tao/Nutstore/code/simupy/lib" +elif socket.gethostname() == "atom.wag.caltech.edu": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "ion.wag.caltech.edu": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "giant12": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif "comet" in socket.gethostname(): + LIB = "/home/tcheng/soft/simpy/lib" +elif socket.gethostname() == "tao-Precision-Tower-3420": + LIB = "/home/tao/Soft/simpy/lib" +elif socket.gethostname() == "zwicky": + LIB = "/home/tcheng/Soft/simpy/lib" +elif "onyx" in socket.gethostname(): + LIB = "/p/home/taocheng/src/simpy/lib" +elif socket.gethostname() == "tao-ThinkCentre-M79": + LIB = "/home/tao/Soft/simpy/lib" +elif "stampede2" in socket.gethostname(): + LIB = "/home1/04076/tg833760/soft/simpy/lib" + +sys.path.insert(0 , LIB) + +from mytype import System, Molecule, Atom +from pdb import Pdb +from output_conf import toTowheecoords +from utilities import lattice2v +from cons import ELEMENT2MASS, ELEMENT2ATN, A2Bohr + +UFF ={"Pt":"Pt4+2", "Cl":"Cl", "O":"O_3"} + +water = """#water +input_style +'basic connectivity map' +nunit +3 +nmaxcbmc +3 +lpdbnames +F +forcefield +'UFF' +charge_assignment +'manual' +unit ntype +1 'H_' 0.4d0 +vibration +1 +2 +improper +0 +unit ntype +2 'O_3' -0.8d0 +vibration +2 +1 3 +improper +0 +unit ntype +3 'H_' 0.4d0 +vibration +1 +2 +improper +0 +""" + +if len(sys.argv) > 2: + nmol = int(sys.argv[2]) + a = Pdb(sys.argv[1]) + b = a.parser() + b.assignAtomTypes() + b.assignEleTypes() + toTowheecoords(b) + + xx, xy, xz, yy, yz, zz = lattice2v(b.pbc) + la = [xx, 0.0, 0.0] + lb = [xy, yy, 0.0] + lc = [xz, yz, zz] + print la + print lb + print lc + + o = open("towhee_input", "w") + o.write("inputformat\n") + o.write("'Towhee'\n") + o.write("ensemble\n") + o.write("'uvt'\n") + o.write("temperature\n") + o.write("256.0d0\n") + o.write("nmolty\n") + o.write("2\n") + o.write("nmolectyp\n") + o.write("1 %d\n"%nmol) + o.write("chempot\n") + o.write("#10422.0d0\n") + o.write("-14359.426d0\n") + o.write("143509.426d0\n") + o.write("numboxes\n") + o.write("1\n") + o.write("stepstyle\n") + o.write("'moves'\n") + o.write("nstep\n") + o.write("%d\n"%(nmol*20)) + o.write("printfreq\n") + o.write("10 \n") + o.write("blocksize\n") + o.write("20\n") + o.write("moviefreq\n") + o.write("100000\n") + o.write("backupfreq\n") + o.write("1000\n") + o.write("runoutput\n") + o.write("'full'\n") + o.write("pdb_output_freq\n") + o.write("100000\n") + o.write("louthist\n") + o.write("T\n") + o.write("hist_label\n") + o.write(" 1\n") + o.write("hist_suffix\n") + o.write("'d'\n") + o.write("hist_nequil\n") + o.write(" 10\n") + o.write("histcalcfreq\n") + o.write("5\n") + o.write("histdumpfreq\n") + o.write("10\n") + o.write("pressure_virial_freq\n") + o.write("20\n") + o.write("trmaxdispfreq\n") + o.write("1000\n") + o.write("volmaxdispfreq\n") + o.write("1000\n") + o.write("potentialstyle\n") + o.write("'internal'\n") + o.write("ffnumber\n") + o.write("1\n") + o.write("ff_filename\n") + o.write("/home/tao/Soft/towhee/towhee-7.2.0/ForceFields/towhee_ff_UFF\n") + o.write("classical_potential\n") + o.write("'UFF 12-6' \n") + o.write("classical_mixrule\n") + o.write("'Geometric'\n") + o.write("lshift\n") + o.write(".false.\n") + o.write("ltailc\n") + o.write(".true.\n") + o.write("rmin \n") + o.write("1.0d0 \n") + o.write("rcut \n") + o.write("4.0d0\n") + o.write("rcutin \n") + o.write("4.0d0 \n") + o.write("electrostatic_form\n") + o.write("'coulomb'\n") + o.write("coulombstyle\n") + o.write("'ewald_fixed_kmax'\n") + o.write("kalp \n") + o.write("5.6d0\n") + o.write("kmax\n") + o.write("5\n") + o.write("dielect\n") + o.write("1.0d0\n") + o.write("linit \n") + o.write("T\n") + o.write("initboxtype\n") + o.write("'dimensions'\n") + o.write("initstyle\n") + o.write("'coords'\n") + o.write("'full cbmc'\n") + o.write("initlattice\n") + o.write("'none' \n") + o.write("'none' \n") + o.write("initmol\n") + o.write("1\n") + o.write("0\n") + o.write("inix iniy iniz\n") + o.write("3 3 9 \n") + o.write("hmatrix\n") + for ii in la: + o.write("%.6fd0 "%ii) + o.write("\n") + for ii in lb: + o.write("%.6fd0 "%ii) + o.write("\n") + for ii in lc: + o.write("%.6fd0 "%ii) + o.write("\n") + o.write("pmuvtcbswap\n") + o.write("0.25d0\n") + o.write(" pmuvtcbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pm1boxcbswap\n") + o.write("0.0d0\n") + o.write(" pm1cbswmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmavb1\n") + o.write("0.0d0\n") + o.write(" pmavb1in\n") + o.write(" 0.5d0\n") + o.write(" pmavb1mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb1ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb1rad\n") + o.write(" 4.0d0\n") + o.write("pmavb2\n") + o.write("0.0d0\n") + o.write(" pmavb2in\n") + o.write(" 0.5\n") + o.write(" pmavb2mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb2ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb2rad\n") + o.write(" 4.0d0\n") + o.write("pmavb3\n") + o.write("0.0d0\n") + o.write(" pmavb3mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb3ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb3rad\n") + o.write(" 4.0d0\n") + o.write("pmcb\n") + o.write("0.50d0\n") + o.write(" pmcbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" pmall\n") + o.write(" 0.0d0 0.0d0\n") + o.write("pmback\n") + o.write("0.0d0\n") + o.write(" pmbkmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmpivot\n") + o.write("0.0d0\n") + o.write(" pmpivmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmconrot\n") + o.write("0.0d0\n") + o.write(" pmcrmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmcrback\n") + o.write("0.0d0\n") + o.write(" pmcrbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmplane\n") + o.write("0.0d0\n") + o.write(" pmplanebox\n") + o.write(" 1.0d0\n") + o.write(" planewidth\n") + o.write(" 3.0d0\n") + o.write("pmrow\n") + o.write("0.0d0\n") + o.write(" pmrowbox\n") + o.write(" 1.0d0\n") + o.write(" rowwidth\n") + o.write(" 3.0d0\n") + o.write("pmtraat\n") + o.write("0.0d0\n") + o.write(" pmtamt\n") + o.write(" 1.0d0 0.0d0\n") + o.write(" rmtraa\n") + o.write(" 0.5d0\n") + o.write(" tatraa\n") + o.write(" 0.5d0\n") + o.write("pmtracm\n") + o.write("0.75d0\n") + o.write(" pmtcmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" rmtrac\n") + o.write(" 0.5d0\n") + o.write(" tatrac\n") + o.write(" 0.5d0\n") + o.write("pmrotate\n") + o.write("1.0d0\n") + o.write(" pmromt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" rmrot\n") + o.write(" 0.05d0\n") + o.write(" tarot\n") + o.write(" 0.5d0\n") + o.write("cbmc_formulation\n") + o.write("'Martin and Siepmann 1999 + Martin and Thompson 2004'\n") + o.write("cbmc_setting_style\n") + o.write("'default ideal'\n") + o.write("#substract\n") + o.write("input_style\n") + o.write("'basic connectivity map'\n") + o.write("nunit\n") + n = 0 + eles = [] + f = open("towhee_coords", "r") + for i in f: + tokens = i.strip().split() + if len(tokens) > 3: + ele = tokens[-1] + eles.append(ele) + n += 1 + f.close() + o.write("%d\n"%n) + o.write("nmaxcbmc\n") + o.write("%d\n"%n) + o.write("lpdbnames\n") + o.write("F\n") + o.write("forcefield\n") + o.write("'UFF'\n") + o.write("charge_assignment\n") + o.write("'manual'\n") + for i in range(len(eles)): + o.write("unit ntype qqatom\n") + o.write("%d '%s' 0.0d0\n"%(i+1, UFF[eles[i]])) + o.write("vibration\n") + o.write("0\n") + o.write("improper\n") + o.write("0\n") + o.write(water) + +else: + pass diff --git a/tools/towhee/pdb2towheegcmc.py.1 b/tools/towhee/pdb2towheegcmc.py.1 new file mode 100644 index 0000000..a2f53b0 --- /dev/null +++ b/tools/towhee/pdb2towheegcmc.py.1 @@ -0,0 +1,339 @@ +#!/usr/bin/env python + +""" +@note: require MCCCS Towhee +@usage: pdb2towheecoords pdbfile nmol +""" + +import sys, os, socket +LIB = '' + +print socket.gethostname() + +if socket.gethostname() == "cluster.hpc.org": + LIB = "/home/chengtao/packages/simpy/simpy/lib" +elif socket.gethostname() == "tao-laptop": + LIB = "/home/tao/Nutstore/code/simupy/lib" +elif socket.gethostname() == "atom.wag.caltech.edu": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "ion.wag.caltech.edu": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif socket.gethostname() == "giant12": + LIB = "/net/hulk/home6/chengtao/soft/simpy/lib" +elif "comet" in socket.gethostname(): + LIB = "/home/tcheng/soft/simpy/lib" +elif socket.gethostname() == "tao-Precision-Tower-3420": + LIB = "/home/tao/Soft/simpy/lib" +elif socket.gethostname() == "zwicky": + LIB = "/home/tcheng/Soft/simpy/lib" +elif "onyx" in socket.gethostname(): + LIB = "/p/home/taocheng/src/simpy/lib" +elif socket.gethostname() == "tao-ThinkCentre-M79": + LIB = "/home/tao/Soft/simpy/lib" +elif "stampede2" in socket.gethostname(): + LIB = "/home1/04076/tg833760/soft/simpy/lib" + +sys.path.insert(0 , LIB) + +from mytype import System, Molecule, Atom +from pdb import Pdb +from output_conf import toTowheecoords +from utilities import lattice2v +from cons import ELEMENT2MASS, ELEMENT2ATN, A2Bohr + +UFF ={"Pt":"Pt4+2", "Cl":"Cl", "O":"O_3", + "H":"H_", "C":"C_3", "N":"N_3", "Fe":"Fe3+2"} + +water = """#water +input_style +'basic connectivity map' +nunit +3 +nmaxcbmc +3 +lpdbnames +F +forcefield +'UFF' +charge_assignment +'manual' +unit ntype +1 'H_' 0.4d0 +vibration +1 +2 +improper +0 +unit ntype +2 'O_3' -0.8d0 +vibration +2 +1 3 +improper +0 +unit ntype +3 'H_' 0.4d0 +vibration +1 +2 +improper +0 +""" + +if len(sys.argv) > 2: + nmol = int(sys.argv[2]) + a = Pdb(sys.argv[1]) + b = a.parser() + b.assignAtomTypes() + b.assignEleTypes() + toTowheecoords(b) + + xx, xy, xz, yy, yz, zz = lattice2v(b.pbc) + la = [xx, 0.0, 0.0] + lb = [xy, yy, 0.0] + lc = [xz, yz, zz] + print la + print lb + print lc + + o = open("towhee_input", "w") + o.write("inputformat\n") + o.write("'Towhee'\n") + o.write("ensemble\n") + o.write("'uvt'\n") + o.write("temperature\n") + o.write("256.0d0\n") + o.write("nmolty\n") + o.write("2\n") + o.write("nmolectyp\n") + o.write("1 %d\n"%nmol) + o.write("chempot\n") + o.write("#10422.0d0\n") + o.write("-14359.426d0\n") + o.write("143509.426d0\n") + o.write("numboxes\n") + o.write("1\n") + o.write("stepstyle\n") + o.write("'moves'\n") + o.write("nstep\n") + o.write("%d\n"%(nmol*20)) + o.write("printfreq\n") + o.write("10 \n") + o.write("blocksize\n") + o.write("20\n") + o.write("moviefreq\n") + o.write("100000\n") + o.write("backupfreq\n") + o.write("1000\n") + o.write("runoutput\n") + o.write("'full'\n") + o.write("pdb_output_freq\n") + o.write("100000\n") + o.write("louthist\n") + o.write("T\n") + o.write("hist_label\n") + o.write(" 1\n") + o.write("hist_suffix\n") + o.write("'d'\n") + o.write("hist_nequil\n") + o.write(" 10\n") + o.write("histcalcfreq\n") + o.write("5\n") + o.write("histdumpfreq\n") + o.write("10\n") + o.write("pressure_virial_freq\n") + o.write("20\n") + o.write("trmaxdispfreq\n") + o.write("1000\n") + o.write("volmaxdispfreq\n") + o.write("1000\n") + o.write("potentialstyle\n") + o.write("'internal'\n") + o.write("ffnumber\n") + o.write("1\n") + o.write("ff_filename\n") + o.write("/home/tao/Soft/towhee/towhee-7.2.0/ForceFields/towhee_ff_UFF\n") + o.write("classical_potential\n") + o.write("'UFF 12-6' \n") + o.write("classical_mixrule\n") + o.write("'Geometric'\n") + o.write("lshift\n") + o.write(".false.\n") + o.write("ltailc\n") + o.write(".true.\n") + o.write("rmin \n") + o.write("1.0d0 \n") + o.write("rcut \n") + o.write("4.0d0\n") + o.write("rcutin \n") + o.write("4.0d0 \n") + o.write("electrostatic_form\n") + o.write("'coulomb'\n") + o.write("coulombstyle\n") + o.write("'ewald_fixed_kmax'\n") + o.write("kalp \n") + o.write("5.6d0\n") + o.write("kmax\n") + o.write("5\n") + o.write("dielect\n") + o.write("1.0d0\n") + o.write("linit \n") + o.write("T\n") + o.write("initboxtype\n") + o.write("'dimensions'\n") + o.write("initstyle\n") + o.write("'coords'\n") + o.write("'full cbmc'\n") + o.write("initlattice\n") + o.write("'none' \n") + o.write("'none' \n") + o.write("initmol\n") + o.write("1\n") + o.write("0\n") + o.write("inix iniy iniz\n") + o.write("3 3 9 \n") + o.write("hmatrix\n") + for ii in la: + o.write("%.6fd0 "%ii) + o.write("\n") + for ii in lb: + o.write("%.6fd0 "%ii) + o.write("\n") + for ii in lc: + o.write("%.6fd0 "%ii) + o.write("\n") + o.write("pmuvtcbswap\n") + o.write("0.25d0\n") + o.write(" pmuvtcbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pm1boxcbswap\n") + o.write("0.0d0\n") + o.write(" pm1cbswmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmavb1\n") + o.write("0.0d0\n") + o.write(" pmavb1in\n") + o.write(" 0.5d0\n") + o.write(" pmavb1mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb1ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb1rad\n") + o.write(" 4.0d0\n") + o.write("pmavb2\n") + o.write("0.0d0\n") + o.write(" pmavb2in\n") + o.write(" 0.5\n") + o.write(" pmavb2mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb2ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb2rad\n") + o.write(" 4.0d0\n") + o.write("pmavb3\n") + o.write("0.0d0\n") + o.write(" pmavb3mt\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" pmavb3ct\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" 1.0d0 1.0d0\n") + o.write(" avb3rad\n") + o.write(" 4.0d0\n") + o.write("pmcb\n") + o.write("0.50d0\n") + o.write(" pmcbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" pmall\n") + o.write(" 0.0d0 0.0d0\n") + o.write("pmback\n") + o.write("0.0d0\n") + o.write(" pmbkmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmpivot\n") + o.write("0.0d0\n") + o.write(" pmpivmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmconrot\n") + o.write("0.0d0\n") + o.write(" pmcrmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmcrback\n") + o.write("0.0d0\n") + o.write(" pmcrbmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write("pmplane\n") + o.write("0.0d0\n") + o.write(" pmplanebox\n") + o.write(" 1.0d0\n") + o.write(" planewidth\n") + o.write(" 3.0d0\n") + o.write("pmrow\n") + o.write("0.0d0\n") + o.write(" pmrowbox\n") + o.write(" 1.0d0\n") + o.write(" rowwidth\n") + o.write(" 3.0d0\n") + o.write("pmtraat\n") + o.write("0.0d0\n") + o.write(" pmtamt\n") + o.write(" 1.0d0 0.0d0\n") + o.write(" rmtraa\n") + o.write(" 0.5d0\n") + o.write(" tatraa\n") + o.write(" 0.5d0\n") + o.write("pmtracm\n") + o.write("0.75d0\n") + o.write(" pmtcmt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" rmtrac\n") + o.write(" 0.5d0\n") + o.write(" tatrac\n") + o.write(" 0.5d0\n") + o.write("pmrotate\n") + o.write("1.0d0\n") + o.write(" pmromt\n") + o.write(" 0.0d0 1.0d0\n") + o.write(" rmrot\n") + o.write(" 0.05d0\n") + o.write(" tarot\n") + o.write(" 0.5d0\n") + o.write("cbmc_formulation\n") + o.write("'Martin and Siepmann 1999 + Martin and Thompson 2004'\n") + o.write("cbmc_setting_style\n") + o.write("'default ideal'\n") + o.write("#substract\n") + o.write("input_style\n") + o.write("'basic connectivity map'\n") + o.write("nunit\n") + n = 0 + eles = [] + f = open("towhee_coords", "r") + for i in f: + tokens = i.strip().split() + if len(tokens) > 3: + ele = tokens[-1] + eles.append(ele) + n += 1 + f.close() + o.write("%d\n"%n) + o.write("nmaxcbmc\n") + o.write("%d\n"%n) + o.write("lpdbnames\n") + o.write("F\n") + o.write("forcefield\n") + o.write("'UFF'\n") + o.write("charge_assignment\n") + o.write("'manual'\n") + for i in range(len(eles)): + o.write("unit ntype qqatom\n") + o.write("%d '%s' 0.0d0\n"%(i+1, UFF[eles[i]])) + o.write("vibration\n") + o.write("0\n") + o.write("improper\n") + o.write("0\n") + o.write(water) + +else: + pass From eefc88293f76112acd34eb763d9963e456cbd540 Mon Sep 17 00:00:00 2001 From: Tao Date: Fri, 2 Feb 2018 02:27:22 -0800 Subject: [PATCH 11/13] bugfix --- tools/towhee/pdb2towheegcmc.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/tools/towhee/pdb2towheegcmc.py b/tools/towhee/pdb2towheegcmc.py index a2f53b0..c955638 100755 --- a/tools/towhee/pdb2towheegcmc.py +++ b/tools/towhee/pdb2towheegcmc.py @@ -162,7 +162,7 @@ o.write("ltailc\n") o.write(".true.\n") o.write("rmin \n") - o.write("1.0d0 \n") + o.write("0.6d0 \n") o.write("rcut \n") o.write("4.0d0\n") o.write("rcutin \n") From ad4026964fe1b84d5d8976ba2f4df5d509222e84 Mon Sep 17 00:00:00 2001 From: Tao Date: Sun, 25 Feb 2018 17:45:58 -0800 Subject: [PATCH 12/13] bugfix --- tools/vasp/wisdom-sampling.py | 69 +++++++++++++++++++++++++++++++++++ 1 file changed, 69 insertions(+) create mode 100644 tools/vasp/wisdom-sampling.py diff --git a/tools/vasp/wisdom-sampling.py b/tools/vasp/wisdom-sampling.py new file mode 100644 index 0000000..f257a06 --- /dev/null +++ b/tools/vasp/wisdom-sampling.py @@ -0,0 +1,69 @@ +import random, math, os, copy, time +random.seed(time.time()) + +f = open("POSCAR", "r") +lines = f.readlines() +f.close() +#line[0] comments +#line[1] scale factor +#line[2-4] pbc +#line[5] elements +#line[6] natoms +#line[7] Selective dynamics +#line[8] label for coordination type +#line[9] coordination + +head = [] +coords = [] +if lines[7].startswith("Selective"): + for i in range(9): + head.append(lines[i]) +natoms = 0 +for i in lines[6].strip().split(): + natoms += int(i) +for i in range(9,9+natoms): + coords.append(lines[i]) + +x = [0.0, 1.0, 0.0, 1.0, 0.21, 0.23] +nsamples = 200 +nx = int(math.sqrt(nsamples)) + 1 +dx = x[1] - x[0] +dy = x[3] - x[2] +dz = x[5] - x[4] +dx = dx/nx +dy = dy/nx + +samples = random.sample(range(nx*nx), nsamples) +samples.sort() + +coords_new = [] +for i in samples: + xn = i/nx + yn = i%nx + xnew = xn*dx + random.random()*dx + ynew = yn*dy + random.random()*dy + znew = x[4] + random.random()*dz + coords_new.append([xnew, ynew, znew]) + +for i in range(len(coords_new)): + folder = "r_%03d"%i + if not os.path.exists(folder): + os.mkdir(folder) + os.chdir(folder) + o = open("POSCAR", "w") + new_head = copy.copy(head) + new_head[5] = new_head[5].strip() + " H\n" + new_head[6] = new_head[6].strip() + " 1\n" + newline = "" + for j in coords_new[i]: + newline += "%18.8f"%j + newline += " T T T\n" + for i in new_head: + o.write(i) + for i in coords: + line = i.replace("T", "F") + o.write(line) + o.write(newline) + o.close() + os.chdir("..") + From f94e1317635b2943d164c9cc80ccdc051ae59693 Mon Sep 17 00:00:00 2001 From: Tao Date: Thu, 8 Mar 2018 12:31:25 -0800 Subject: [PATCH 13/13] bugfix --- tools/vasp/wisdom-sampling-2.py | 83 +++++++++++++++++++++++++++++ tools/vasp/z-dist/cal-hist.py | 27 ++++++++++ tools/vasp/z-dist/gaussian-fit.py | 35 ++++++++++++ tools/vasp/z-dist/peak-fit.py | 36 +++++++++++++ tools/vasp/z-dist/xyz2z-profiles.py | 35 ++++++++++++ 5 files changed, 216 insertions(+) create mode 100644 tools/vasp/wisdom-sampling-2.py create mode 100644 tools/vasp/z-dist/cal-hist.py create mode 100644 tools/vasp/z-dist/gaussian-fit.py create mode 100644 tools/vasp/z-dist/peak-fit.py create mode 100644 tools/vasp/z-dist/xyz2z-profiles.py diff --git a/tools/vasp/wisdom-sampling-2.py b/tools/vasp/wisdom-sampling-2.py new file mode 100644 index 0000000..8ab57a5 --- /dev/null +++ b/tools/vasp/wisdom-sampling-2.py @@ -0,0 +1,83 @@ +import random, math, os, copy, time +random.seed(time.time()) + +f = open("POSCAR", "r") +lines = f.readlines() +f.close() +#line[0] comments +#line[1] scale factor +#line[2-4] pbc +#line[5] elements +#line[6] natoms +#line[7] Selective dynamics +#line[8] label for coordination type +#line[9] coordination + +head = [] +coords = [] +if lines[7].startswith("Selective"): + for i in range(9): + head.append(lines[i]) +natoms = 0 +for i in lines[6].strip().split(): + natoms += int(i) +for i in range(9,9+natoms): + coords.append(lines[i]) + +x = [0.0, 1.0, 0.0, 1.0, 0.21, 0.23] +#nsamples = 200 +#nx = int(math.sqrt(nsamples)) + 1 +nx = 4 +ny = 4 +dx = x[1] - x[0] +dy = x[3] - x[2] +dz = x[5] - x[4] +dx = dx/nx +dy = dy/nx + +shift = 0.125 + +coords_new = [] +for i in range(4): + for j in range(4): + xnew = 0.25*i + shift + (0.04 - random.random()*0.4) + ynew = 0.25*j + (0.04 - random.random()*0.4) + znew = 0.22 + (0.02 - random.random()*0.02) + coords_new.append([xnew, ynew, znew]) + +for i in range(4): + for j in range(4): + xnew = 0.25*i + (0.04 - random.random()*0.4) + ynew = 0.25*j + shift + (0.04 - random.random()*0.4) + znew = 0.22 + (0.02 - random.random()*0.02) + coords_new.append([xnew, ynew, znew]) + +for i in range(len(coords_new)): + folder = "r_%03d"%i + if not os.path.exists(folder): + os.mkdir(folder) + os.chdir(folder) + o = open("POSCAR", "w") + new_head = copy.copy(head) + new_head[5] = new_head[5].strip() + " H\n" + new_head[6] = new_head[6].strip() + " 1\n" + newline = "" + for j in coords_new[i]: + newline += "%18.8f"%j + newline += " T T T\n" + for i in new_head: + o.write(i) + for i in coords: + line = i.replace("T", "F") + o.write(line) + o.write(newline) + o.close() + os.chdir("..") + +if not os.path.exists("ref"): + os.mkdir("ref") +os.chdir("ref") +o = open("POSCAR", "w") +for i in lines: + o.write(i) +o.close() diff --git a/tools/vasp/z-dist/cal-hist.py b/tools/vasp/z-dist/cal-hist.py new file mode 100644 index 0000000..4bb2bb5 --- /dev/null +++ b/tools/vasp/z-dist/cal-hist.py @@ -0,0 +1,27 @@ +import numpy as np +import matplotlib.pyplot as plt + +data = np.loadtxt("all.dat") +data = data.transpose() + +hist_data = [] +n_total = 0 +for i in range(len(data[0])): + ndata = int(data[1][i]) + n_total += ndata + for j in range(ndata): + hist_data.append(data[0][i]) + +hist, bin_edges = np.histogram(hist_data, 12) +dx = bin_edges[1] - bin_edges[0] +o = open("all-hist.dat", "w") +for i in range(len(hist)): + o.write("%12.8f%12.4f\n"%(bin_edges[i]+0.5*dx, + hist[i]*36.0/n_total)) +o.close() + +plt.plot(bin_edges[:-1], hist*36.0/n_total) +plt.show() + + + diff --git a/tools/vasp/z-dist/gaussian-fit.py b/tools/vasp/z-dist/gaussian-fit.py new file mode 100644 index 0000000..f171617 --- /dev/null +++ b/tools/vasp/z-dist/gaussian-fit.py @@ -0,0 +1,35 @@ +import sys +import numpy as np +from numpy import exp, loadtxt, pi, sqrt +import matplotlib.pyplot as plt +from lmfit import Model + +def gaussian(x, amp, cen, wid): + """1-d gaussian: gaussian(x, amp, cen, wid)""" + return (amp / (sqrt(2*pi) * wid)) * exp(-(x-cen)**2 / (2*wid**2)) + + +def gaussian_fit(fname): + fname = sys.argv[1] + + data = np.loadtxt(fname) + data = data.transpose() + x = data[0] + y = data[1] + + gmodel = Model(gaussian) + result = gmodel.fit(y, x=x, amp=120, cen=9.1, wid=0.2) + print(result.fit_report()) + #plt.plot(data[0], data[1]) + #plt.plot(x, result.init_fit, 'k--') + #plt.plot(x, result.best_fit, 'r-') + #plt.show() + +def main(): + if len(sys.argv) > 1: + fname = sys.argv[1] + gaussian_fit(fname) + +if __name__ == "__main__": + main() + diff --git a/tools/vasp/z-dist/peak-fit.py b/tools/vasp/z-dist/peak-fit.py new file mode 100644 index 0000000..baf67f6 --- /dev/null +++ b/tools/vasp/z-dist/peak-fit.py @@ -0,0 +1,36 @@ +""" +@ref: https://plot.ly/python/peak-fitting/ +""" +import sys +import matplotlib.pyplot as plt +import numpy as np +import scipy +import peakutils + +from scipy import signal + +def gaussian(x, mu, sig): + return np.exp(-np.power(x - mu, 2.) / (2 * np.power(sig, 2.))) + +def peak_fit(fname): + data = np.loadtxt(fname) + data = data.transpose() + + indices = peakutils.indexes(data[1], thres=0.0, min_dist=0.05) + + peaks = [[],[]] + for i in range(len(indices)): + peaks[0].append(data[0][indices[i]]) + peaks[1].append(data[1][indices[i]]) + + if 0: + plt.plot(data[0], data[1]) + plt.scatter(peaks[0], peaks[1]) + plt.show() + +def main(): + if len(sys.argv) > 1: + fname = peak_fit(sys.argv[1]) + +if __name__ == "__main__": + main() diff --git a/tools/vasp/z-dist/xyz2z-profiles.py b/tools/vasp/z-dist/xyz2z-profiles.py new file mode 100644 index 0000000..e2dfa9c --- /dev/null +++ b/tools/vasp/z-dist/xyz2z-profiles.py @@ -0,0 +1,35 @@ +import numpy as np + +f = open("movie.xyz", "r") +lines = f.readlines() +f.close() + +n_atom = int(lines[0]) +n_frame = len(lines)/(n_atom + 2) + +o_list = [] +for i in range(n_atom+2): + tokens = lines[i].strip().split() + if len(tokens) == 4: + if tokens[0] == "O": + o_list.append(i) + +o_atoms = [] +for i in range(len(o_list)): + o_atoms.append([]) + +for i in range(n_frame): + for j in range(len(o_list)): + tokens = lines[i*(n_atom + 2)+o_list[j]].strip().split() + z = float(tokens[-1]) + o_atoms[j].append(z) + +for i in range(len(o_atoms)): + data = np.array(o_atoms[i]) + hist, bin_edges = np.histogram(data, 20) + dx = bin_edges[1] - bin_edges[0] + o = open("hist-o-%03d.dat"%i, "w") + for i in range(len(hist)): + o.write("%12.6f%8d\n"%(bin_edges[i] + 0.5*dx, hist[i])) + o.close() +