| /dports/science/py-ase/ase-3.22.0/ase/spacegroup/ |
| H A D | __init__.py | 1 from ase.spacegroup.spacegroup import Spacegroup, get_spacegroup
2 from ase.spacegroup.xtal import crystal
3 from ase.spacegroup.crystal_data import (get_bravais_class, get_point_group,
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| /dports/science/py-ase/ase-3.22.0/ase/test/constraints/ |
| H A D | test_fix_symmetry.py | 4 from ase.atoms import Atoms
5 from ase.build import bulk
6 from ase.calculators.calculator import all_changes
7 from ase.calculators.lj import LennardJones
8 from ase.spacegroup.symmetrize import FixSymmetry, check_symmetry, is_subgroup
9 from ase.optimize.precon.lbfgs import PreconLBFGS
10 from ase.constraints import UnitCellFilter, ExpCellFilter
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| H A D | test_external_force.py | 1 from ase import Atoms
2 from ase.constraints import ExternalForce, FixBondLength
3 from ase.optimize import FIRE
4 from ase.calculators.emt import EMT
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| /dports/science/py-ase/ase-3.22.0/ase/test/neb/ |
| H A D | test_COCu111_2.py | 4 from ase import Atoms, Atom, io
5 from ase.calculators.emt import EMT
6 from ase.constraints import FixAtoms
7 from ase.neb import NEB
8 from ase.optimize import BFGS
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| H A D | test_neb_tr.py | 3 from ase import Atoms
4 from ase.calculators.lj import LennardJones
5 from ase.neb import NEB, NEBTools, idpp_interpolate
6 from ase.optimize import FIRE, BFGS
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| /dports/science/py-ase/ase-3.22.0/ase/test/build_/ |
| H A D | test_connected.py | 1 from ase import Atoms
2 from ase.build import molecule
3 from ase.build.connected import connected_atoms, split_bond, separate
4 from ase.data.s22 import data
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/ |
| H A D | test_gulp_opt.py | 3 from ase.calculators.gulp import GULP
4 from ase.optimize import BFGS
5 from ase.build import molecule, bulk
6 from ase.constraints import ExpCellFilter
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| H A D | test_orca.py | 2 from ase.optimize import BFGS
3 from ase.atoms import Atoms
4 from ase.calculators.orca import ORCA
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| /dports/science/py-ase/ase-3.22.0/ase/db/ |
| H A D | row.py | 6 from ase import Atoms
7 from ase.constraints import dict2constraint
8 from ase.calculators.calculator import (get_calculator_class, all_properties,
11 from ase.calculators.singlepoint import SinglePointCalculator
12 from ase.data import chemical_symbols, atomic_masses
13 from ase.formula import Formula
14 from ase.geometry import cell_to_cellpar
15 from ase.io.jsonio import decode
151 from ase.db.core import bytes_to_object
265 from ase.db.core import float_to_time_string, now
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| H A D | mysql.py | 7 from ase.db.sqlite import SQLite3Database
8 from ase.db.sqlite import init_statements
9 from ase.db.sqlite import VERSION
10 from ase.db.postgresql import remove_nan_and_inf, insert_nan_and_inf
11 import ase.io.jsonio
239 return ase.io.jsonio.encode(remove_nan_and_inf(obj))
242 return insert_nan_and_inf(ase.io.jsonio.decode(obj))
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| /dports/science/py-ase/ase-3.22.0/ase/test/fio/ |
| H A D | test_trajectory_heterogeneous.py | 1 from ase.constraints import FixAtoms, FixBondLength
2 from ase.build import molecule, bulk
3 from ase.io.trajectory import Trajectory, get_header_data
4 from ase.io import read
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| H A D | test_parallel.py | 2 from ase import Atoms
3 from ase.io import read, write
4 from ase.parallel import world
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| H A D | test_turbomole.py | 3 from ase.build import molecule
4 from ase.constraints import FixAtoms
5 from ase.io import write, read
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/cp2k/ |
| H A D | test_cp2k_dcd.py | 12 from ase.build import molecule
13 from ase import io
14 from ase.io.cp2k import iread_cp2k_dcd
15 from ase.calculators.calculator import compare_atoms
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| /dports/science/py-ase/ase-3.22.0/ase/test/ga/ |
| H A D | test_add_candidates.py | 2 from ase.build import fcc111
3 from ase.ga.data import PrepareDB, DataConnection
4 from ase.ga.offspring_creator import OffspringCreator
5 from ase.ga import set_raw_score
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| /dports/science/py-ase/ase-3.22.0/ase/io/ |
| H A D | gpw.py | 2 from ase import Atoms
3 from ase.calculators.singlepoint import (SinglePointDFTCalculator,
5 from ase.units import Bohr, Hartree
6 import ase.io.ulm as ulm
7 from ase.io.trajectory import read_atoms
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| /dports/science/py-ase/ase-3.22.0/ase/test/md/ |
| H A D | test_maxwellboltzmann.py | 1 from ase.units import kB
5 from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
6 from ase.lattice.cubic import FaceCenteredCubic
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| /dports/science/py-ase/ase-3.22.0/ase/test/db/ |
| H A D | test_db2.py | 6 from ase import Atoms
7 from ase.calculators.emt import EMT
8 from ase.constraints import FixAtoms, FixBondLength
9 from ase.db import connect
10 from ase.io import read
11 from ase.build import molecule
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| /dports/science/py-ase/ase-3.22.0/ase/test/vibrations/ |
| H A D | test_profeta_albrecht.py | 6 from ase.vibrations.resonant_raman import ResonantRamanCalculator
7 from ase.vibrations.placzek import Profeta
8 from ase.vibrations.albrecht import Albrecht
9 from ase.calculators.h2morse import (H2Morse,
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/vasp/ |
| H A D | test_vasp_Al_volrelax.py | 3 from ase import io
4 from ase.optimize import BFGS
5 from ase.build import bulk
54 from ase.constraints import StrainFilter
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| /dports/science/py-ase/ase-3.22.0/ase/test/precon/ |
| H A D | test_lbfgs.py | 4 from ase.build import bulk
5 from ase.calculators.emt import EMT
6 from ase.optimize.precon import Exp, PreconLBFGS, PreconFIRE
7 from ase.constraints import FixBondLength, FixAtoms
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| /dports/science/py-gpaw/gpaw-21.6.0/gpaw/lrtddft2/ |
| H A D | lr_response.py | 3 import ase.units
62 C_re *= 1. / (ase.units.Hartree**2 * ase.units.Bohr)
63 C_im *= 1. / (ase.units.Hartree**2 * ase.units.Bohr)
135 data[:, 2] *= ase.units.Hartree
136 data[:, 3] *= ase.units.Hartree
137 data[:, 6] *= 1. / (ase.units.Hartree**2 * ase.units.Bohr)
138 data[:, 7] *= 1. / (ase.units.Hartree**2 * ase.units.Bohr)
139 data[:, 8] *= ase.units.Bohr
140 data[:, 9] *= ase.units.Bohr
141 data[:, 10] *= ase.units.Bohr
[all …]
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| /dports/science/py-ase/ase-3.22.0/ase/test/ |
| H A D | test_loggingcalc.py | 1 from ase.build import bulk
2 from ase.calculators.loggingcalc import LoggingCalculator
3 from ase.calculators.emt import EMT
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/dftb/ |
| H A D | test_dftb_relax_bulk.py | 1 from ase.build import bulk
2 from ase.optimize import QuasiNewton
3 from ase.constraints import ExpCellFilter
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| /dports/science/py-ase/ase-3.22.0/ase/test/forcefields/ |
| H A D | test_forceqmmm.py | 3 from ase.build import bulk
5 from ase.calculators.qmmm import ForceQMMM, RescaledCalculator
6 from ase.eos import EquationOfState
7 from ase.optimize import FIRE
8 from ase.neighborlist import neighbor_list
9 from ase.geometry import get_distances
14 from ase.calculators.lj import LennardJones
23 from ase.calculators.emt import EMT
196 from ase.calculators.eam import EAM
197 from ase.units import GPa
[all …]
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