| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/src/tests/ |
| H A D | test_regular_grid.cc | 34 BOOST_AUTO_TEST_SUITE(regular_grid_test) in BOOST_AUTO_TEST_CASE()
75 "/regular_grid/molecule.xyz"); in BOOST_AUTO_TEST_CASE()
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| H A D | test_density_filter.cc | 48 std::ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_densityintegration.cc | 84 ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_orbitals.cc | 39 std::ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| /dports/science/votca/votca-2021.2-18560-gfbe18d971/xtp/xtp-2a31d70/src/tests/ |
| H A D | test_qmmolecule.cc | 34 ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
75 ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_aopotential.cc | 50 BOOST_CHECK_EQUAL(check_esp, 1); in BOOST_AUTO_TEST_CASE()
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| H A D | test_density_filter.cc | 48 std::ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_convergenceacc.cc | 39 std::ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_densityintegration.cc | 84 ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_dftcoupling.cc | 63 std::ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| H A D | test_orbitals.cc | 39 std::ofstream xyzfile("molecule.xyz"); in BOOST_AUTO_TEST_CASE() local
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/python/ |
| H A D | dump2xyz.py | 27 xyzfile = sys.argv[7] variable
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| /dports/science/sparta/sparta-20Oct2021/tools/ |
| H A D | dump2xyz.py | 27 xyzfile = sys.argv[7] variable
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| /dports/science/tinker/tinker/source/ |
| H A D | getxyz.f | 27 character*240 xyzfile local
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| /dports/science/xdrawchem/xdrawchem-a3f74c34eb09fa72ee16848ec6901049ca5309d5/xdrawchem/ |
| H A D | to3d.cpp | 80 QString n1, buildpath, buildfile, xyzfile; in Make3DVersion() local
|
| /dports/science/cgnslib/CGNS-4.1.2/src/cgnstools/utilities/ |
| H A D | cgns_to_plot3d.c | 109 static void write_xyz_binary (char *xyzfile) in write_xyz_binary()
208 static void write_xyz_unformatted (char *xyzfile) in write_xyz_unformatted()
316 static void write_xyz_formatted (char *xyzfile) in write_xyz_formatted()
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| /dports/science/qwalk/mainline-1.0.1-300-g1b7e381/utils/autogen/ |
| H A D | xyz2crystal.py | 104 def xyz2geom(xyzfile): argument
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| /dports/science/packmol/packmol-18.169/ |
| H A D | getinp.f90 | 882 subroutine setcon(xyzfile,idfirst) argument
890 character(len=64) :: xyzfile local
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| H A D | packmol.f90 | 66 character(len=80) :: xyzfile variable
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| /dports/www/firefox-legacy/firefox-52.8.0esr/js/public/ |
| H A D | TypeDecls.h | 53 typedef MutableHandle<JSFunction*> MutableHandleFunction;
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| /dports/math/parmgridgen/ParMGridGen-1.0/ParMGridGen/Programs/ |
| H A D | io.c | 154 char xyzfile[256]; in ReadTestCoordinates() local
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| /dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/externals/pb_s_am/pbsam/src/ |
| H A D | BDSAM.cpp | 128 void BDRunSAM::run(string xyzfile, string statfile, int nSCF) in run()
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| /dports/math/parmetis/parmetis-4.0.3/metis/programs/ |
| H A D | struct.h | 52 char *xyzfile; member
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| /dports/math/py-PyMetis/PyMetis-2020.1/src/metis/programs/ |
| H A D | struct.h | 52 char *xyzfile; member
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| /dports/math/metis/metis-5.1.0/programs/ |
| H A D | struct.h | 52 char *xyzfile; member
|