| /dports/science/py-ase/ase-3.22.0/ase/io/ |
| H A D | trajectory.py | 6 from ase import __version__
7 from ase.calculators.singlepoint import SinglePointCalculator, all_properties
8 from ase.constraints import dict2constraint
9 from ase.calculators.calculator import PropertyNotImplementedError
10 from ase.atoms import Atoms
11 from ase.io.jsonio import encode, decode
12 from ase.io.pickletrajectory import PickleTrajectory
13 from ase.parallel import world
14 from ase.utils import tokenize_version
106 import ase.io.ulm as ulm
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| H A D | cmdft.py | 3 from ase.atom import Atom
4 from ase.atoms import Atoms
5 from ase.units import Bohr
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| /dports/science/py-ase/ase-3.22.0/ase/data/ |
| H A D | g2_1_ref_g03.py | 2 from ase.data.g2_1_ref import convert
3 from ase.data.g2_1_ref import atomization_vasp
4 from ase.data.g2_1_ref import diatomic
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| H A D | g2_1_ref_vasp.py | 2 from ase.data.g2_1_ref import convert
3 from ase.data.g2_1_ref import atomization_vasp
4 from ase.data.g2_1_ref import diatomic
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/crystal/ |
| H A D | test_molecule.py | 1 from ase.optimize import BFGS
2 from ase.atoms import Atoms
3 from ase.calculators.crystal import CRYSTAL
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| /dports/science/py-ase/ase-3.22.0/ase/test/ |
| H A D | test_dimer.py | 2 from ase import Atom, Atoms
3 from ase.calculators.lj import LennardJones
4 from ase.constraints import FixBondLength
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| H A D | test_external_viewer.py | 5 from ase.io import read
6 from ase.visualize import view
7 from ase.visualize.external import PyViewer, CLIViewer
8 from ase.build import bulk
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| H A D | test_stress.py | 3 from ase.build import bulk
4 from ase.calculators.lj import LennardJones
5 from ase.constraints import UnitCellFilter
6 from ase.optimize import BFGS
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| H A D | test_potential_energies.py | 2 import ase.build
3 from ase.calculators.emt import EMT
9 atoms = ase.build.bulk("Ni", crystalstructure="fcc", cubic=1)
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| H A D | test_things.py | 2 from ase.dft.kpoints import monkhorst_pack
3 from ase.units import Hartree, Bohr, kJ, mol, kcal, kB, fs
4 from ase.build import bulk
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/aims/ |
| H A D | test_H2O_aims.py | 2 from ase import Atoms
3 from ase.calculators.aims import AimsCube
4 from ase.optimize import QuasiNewton
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| /dports/science/py-pyscf/pyscf-2.0.1/doc_legacy/source/nao/examples/ |
| H A D | ase.rst | 5 The Atomic Simulation Environment (`ASE <https://wiki.fysik.dtu.dk/ase/index.html>`_)
19 … the `Siesta webpage of ASE <https://wiki.fysik.dtu.dk/ase/ase/calculators/siesta.html#module-ase.…
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/gaussian/ |
| H A D | test_optimizer_irc.py | 2 from ase import Atoms
3 from ase.io import read
4 from ase.calculators.gaussian import Gaussian, GaussianOptimizer, GaussianIRC
5 from ase.optimize import LBFGS
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| /dports/science/py-ase/ase-3.22.0/ase/test/md/ |
| H A D | test_ce_potentiostat.py | 4 from ase.build import bulk
5 from ase.md.velocitydistribution import MaxwellBoltzmannDistribution
6 from ase.md.contour_exploration import ContourExploration
8 from ase.calculators.emt import EMT
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| /dports/science/py-ase/ase-3.22.0/ase/test/vibrations/ |
| H A D | test_placzek.py | 7 from ase.parallel import parprint, world
8 from ase.vibrations.vibrations import Vibrations
9 from ase.vibrations.resonant_raman import ResonantRamanCalculator
10 from ase.vibrations.placzek import Placzek, Profeta
11 from ase.calculators.h2morse import (H2Morse,
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| H A D | test_folding.py | 3 from ase.build import molecule
4 from ase.vibrations import Infrared
5 from ase.test.utils import RandomCalculator
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/qchem/ |
| H A D | test_qchem_calculator.py | 3 from ase.build import molecule
4 from ase.calculators.qchem import QChem
5 from ase.optimize import LBFGS
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| /dports/science/py-ase/ase-3.22.0/ase/test/emt/ |
| H A D | test_emt2.py | 2 from ase.calculators.emt import EMT
3 from ase import Atoms
4 from ase.build import molecule
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/siesta/test_scripts/Si/ |
| H A D | script.py | 1 from ase import Atoms
2 from ase.calculators.siesta import Siesta
3 from ase.units import Ry
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| /dports/science/py-ase/ase-3.22.0/ase/test/fio/ |
| H A D | test_traj_bytesio.py | 2 from ase.io import iread, write
3 from ase.build import bulk
4 from ase.collections import g2
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| /dports/science/py-ase/ase-3.22.0/ase/gui/ |
| H A D | images.py | 5 from ase import Atoms
6 from ase.calculators.singlepoint import SinglePointCalculator
7 from ase.constraints import FixAtoms
8 from ase.data import covalent_radii
9 from ase.gui.defaults import read_defaults
10 from ase.io import read, write, string2index
11 from ase.gui.i18n import _
12 from ase.geometry import find_mic
250 from ase.constraints import FixAtoms
279 from ase.gui.ui import tk, showwarning
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| H A D | pipe.py | 9 from ase.eos import plot
15 from ase.dft.bz import bz_plot
18 from ase.gui.graphs import make_plot
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| /dports/lang/sdcc/sdcc-4.0.0/sim/ucsim/cmd.src/ |
| H A D | cmd_mem.cc | 270 t_addr addr= 0, asb= 0, ase= 0; in COMMAND_DO_WORK_UC() local
279 ase= params[5]->value.number; in COMMAND_DO_WORK_UC()
294 else if (ase < banked_as->start_address || in COMMAND_DO_WORK_UC()
295 ase > banked_as->highest_valid_address()) in COMMAND_DO_WORK_UC()
301 (class cl_address_space *)banked_as, asb, ase); in COMMAND_DO_WORK_UC()
330 t_addr asb= 0, ase= 0; in COMMAND_DO_WORK_UC() local
339 ase= params[2]->value.number; in COMMAND_DO_WORK_UC()
349 ase= params[2]->value.number; in COMMAND_DO_WORK_UC()
364 else if (ase < as->start_address || in COMMAND_DO_WORK_UC()
365 ase > as->highest_valid_address()) in COMMAND_DO_WORK_UC()
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| /dports/science/py-ase/ase-3.22.0/ase/calculators/ |
| H A D | demonnano.py | 20 from ase.units import Bohr, Hartree
21 import ase.data
22 from ase.calculators.calculator import FileIOCalculator, ReadError
23 from ase.calculators.calculator import Parameters
24 import ase.io
173 ase.io.write(self.label + '/deMon_atoms.xyz', self.atoms)
341 atoms = ase.Atoms(symbols=chem_symbols, positions=xyz)
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| /dports/science/py-ase/ase-3.22.0/ase/test/calculator/siesta/test_scripts/Na8/ |
| H A D | script.py | 4 from ase.units import Ry, eV
5 from ase.calculators.siesta import Siesta
6 from ase import Atoms
|