42 lines
1.5 KiB
Python
42 lines
1.5 KiB
Python
#!/usr/bin/env python
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#
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# Copyright © 2016-2020 - Rennes Physics Institute
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#
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# This file is part of msspec.
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#
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# msspec is free software: you can redistribute it and/or modify
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# it under the terms of the GNU General Public License as published by
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# the Free Software Foundation, either version 3 of the License, or
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# (at your option) any later version.
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# msspec is distributed in the hope that it will be useful,
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# but WITHOUT ANY WARRANTY; without even the implied warranty of
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# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
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# GNU General Public License for more details.
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# You should have received a copy of the GNU General Public License
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# along with this msspec. If not, see <http://www.gnu.org/licenses/>.
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#
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# Source file : src/msspec/__init__.py
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# Last modified: ven. 10 avril 2020 17:22:12
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# Committed by : "Sylvain Tricot <sylvain.tricot@univ-rennes1.fr>"
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import ase
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from msspec.misc import LOGGER
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from msspec.version import __version__
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def init_msspec():
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LOGGER.debug('Initialization of the msspec module')
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ase.atom.names['mt_radius'] = ('mt_radii', 0.)
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ase.atom.names['mt_radius_scale'] = ('mt_radii_scale', 1.)
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ase.atom.names['proto_index'] = ('proto_indices', 1)
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ase.atom.names['mean_square_vibration'] = ('mean_square_vibrations', 0.)
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ase.atom.names['forward_angle'] = ('forward_angles', 20.)
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ase.atom.names['backward_angle'] = ('backward_angles', 20.)
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ase.atom.names['RA_cut_off'] = ('RA_cuts_off', 1)
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ase.atom.names['atom_type'] = ('atom_types', None)
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ase.atoms.Atoms.absorber = None
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init_msspec()
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