| /dports/science/py-qcengine/qcengine-0.21.0/qcengine/programs/tests/ |
| H A D | test_xtb.py | 44 molecule=qcng.get_molecule("mindless-01"),
82 molecule=qcng.get_molecule("mindless-02"),
124 molecule=qcng.get_molecule("mindless-03"),
168 molecule=qcng.get_molecule("mindless-04"),
189 molecule=qcng.get_molecule("mindless-05"),
228 molecule=qcng.get_molecule("mindless-01"),
266 molecule=qcng.get_molecule("mindless-02"),
308 molecule=qcng.get_molecule("mindless-03"),
352 molecule=qcng.get_molecule("mindless-04"),
389 molecule=qcng.get_molecule("water"),
[all …]
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| H A D | test_programs.py | 28 "molecule": qcng.get_molecule("water"),
50 "molecule": qcng.get_molecule("water"),
65 "molecule": qcng.get_molecule("water"),
82 "molecule": qcng.get_molecule("water"),
137 "molecule": qcng.get_molecule("water"),
169 "molecule": qcng.get_molecule("water"),
184 "molecule": qcng.get_molecule("water"),
249 "molecule": qcng.get_molecule("water"),
303 water = qcng.get_molecule("water")
323 water = qcng.get_molecule("water")
[all …]
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| H A D | test_dftd4.py | 24 molecule=qcng.get_molecule("mindless-01"),
63 molecule=qcng.get_molecule("mindless-02"),
108 molecule=qcng.get_molecule("mindless-03"),
125 molecule=qcng.get_molecule("water"),
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| H A D | test_qcore.py | 22 molecule=qcng.get_molecule("water"),
39 molecule=qcng.get_molecule("water"),
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| H A D | test_canonical_config.py | 42 return qcng.get_molecule("water")
44 return qcng.get_molecule("water")
46 return qcng.get_molecule("hydrogen")
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| /dports/science/py-qcengine/qcengine-0.21.0/qcengine/tests/ |
| H A D | test_procedures.py | 34 input_data["initial_molecule"] = qcng.get_molecule("hydrogen")
58 input_data["initial_molecule"] = qcng.get_molecule("hydrogen")
77 input_data["initial_molecule"] = qcng.get_molecule("water")
92 input_data["initial_molecule"] = qcng.get_molecule("water")
107 input_data["initial_molecule"] = qcng.get_molecule("water").copy(exclude={"connectivity_"})
122 input_data["initial_molecule"] = qcng.get_molecule("water")
228 input_data["initial_molecule"] = qcng.get_molecule("water")
257 "initial_molecule": qcng.get_molecule("hydrogen"),
277 "initial_molecule": qcng.get_molecule("hydrogen"),
298 initial_molecule=[qcng.get_molecule("ethane")] * 2,
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| H A D | test_cli.py | 9 from qcengine import cli, get_molecule, util
68 …inp = AtomicInput(molecule=get_molecule("hydrogen"), driver="energy", model={"method": "hf", "basi…
94 "initial_molecule": get_molecule("hydrogen"),
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| H A D | test_harness_canonical.py | 55 return qcng.get_molecule("water")
57 return qcng.get_molecule("hydrogen")
147 inp = AtomicInput(molecule=qcng.get_molecule("hydrogen"), driver=adriver, model=amodel)
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| H A D | test_mdi.py | 16 "molecule": qcng.get_molecule("water"),
25 qcng.get_molecule("water"),
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| /dports/science/cp2k-data/cp2k-7.1.0/src/ |
| H A D | qmmm_topology_util.F | 18 USE molecule_types, ONLY: get_molecule,&
140 CALL get_molecule(molecule, molecule_kind=molecule_kind, &
151 CALL get_molecule(molecule, molecule_kind=molecule_kind, &
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| H A D | constraint_vsite.F | 24 USE molecule_types, ONLY: get_molecule,&
124 CALL get_molecule(molecule, first_atom=first_atom)
204 CALL get_molecule(molecule, first_atom=first_atom)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/ |
| H A D | qmmm_topology_util.F | 18 USE molecule_types, ONLY: get_molecule,&
140 CALL get_molecule(molecule, molecule_kind=molecule_kind, &
151 CALL get_molecule(molecule, molecule_kind=molecule_kind, &
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| H A D | constraint_vsite.F | 24 USE molecule_types, ONLY: get_molecule,&
124 CALL get_molecule(molecule, first_atom=first_atom)
204 CALL get_molecule(molecule, first_atom=first_atom)
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/subsys/ |
| H A D | molecule_types.F | 126 get_molecule, &
293 SUBROUTINE get_molecule(molecule, molecule_kind, lmi, lci, lg3x3, lg4x6, lcolv, & subroutine
349 END SUBROUTINE get_molecule
486 CALL get_molecule(molecule=molecule, first_atom=first_atom, last_atom=last_atom)
528 CALL get_molecule(molecule=molecule, molecule_kind=imol_kind, &
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| /dports/science/cp2k-data/cp2k-7.1.0/src/subsys/ |
| H A D | molecule_types.F | 126 get_molecule, &
293 SUBROUTINE get_molecule(molecule, molecule_kind, lmi, lci, lg3x3, lg4x6, lcolv, & subroutine
349 END SUBROUTINE get_molecule
486 CALL get_molecule(molecule=molecule, first_atom=first_atom, last_atom=last_atom)
528 CALL get_molecule(molecule=molecule, molecule_kind=imol_kind, &
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| /dports/science/py-qcengine/qcengine-0.21.0/qcengine/ |
| H A D | stock_mols.py | 192 def get_molecule(name): function
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| H A D | __init__.py | 12 from .stock_mols import get_molecule
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| /dports/science/lammps/lammps-stable_29Sep2021/tools/msi2lmp/src/ |
| H A D | ReadMdfFile.c | 19 static int get_molecule(char line[], int connect_col_no,
95 status = get_molecule(line,connect_col_no,q_col_no,&atom_counter); in ReadMdfFile()
269 int get_molecule(char *line, int connect_col_no, int q_col_no, in get_molecule() function
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| /dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/src/motion/thermostat/ |
| H A D | al_system_dynamics.F | 20 USE molecule_types, ONLY: get_molecule,&
145 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom)
236 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom)
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| /dports/science/cp2k-data/cp2k-7.1.0/src/motion/thermostat/ |
| H A D | al_system_dynamics.F | 20 USE molecule_types, ONLY: get_molecule,&
147 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom)
240 CALL get_molecule(molecule, first_atom=first_atom, last_atom=last_atom)
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| /dports/science/py-pymatgen/pymatgen-2022.0.15/pymatgen/io/ |
| H A D | aiida.py | 68 def get_molecule(structuredata): member in AiidaStructureAdaptor
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| /dports/science/nwchem-data/nwchem-7.0.2-release/src/cca/Chemistry/server/cxx/ |
| H A D | NWChem_Chemistry_QC_GaussianBasisSet_Impl.cc | 140 NWChem::Chemistry_QC_GaussianBasisSet_impl::get_molecule () in get_molecule() function in NWChem::Chemistry_QC_GaussianBasisSet_impl
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| H A D | NWChem_Chemistry_QC_GaussianBasisSet_Impl.hh | 166 get_molecule() throw (
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| /dports/science/nwchem/nwchem-7b21660b82ebd85ef659f6fba7e1e73433b0bd0a/src/cca/Chemistry/server/cxx/ |
| H A D | NWChem_Chemistry_QC_GaussianBasisSet_Impl.cc | 140 NWChem::Chemistry_QC_GaussianBasisSet_impl::get_molecule () in get_molecule() function in NWChem::Chemistry_QC_GaussianBasisSet_impl
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| H A D | NWChem_Chemistry_QC_GaussianBasisSet_Impl.hh | 166 get_molecule() throw (
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