root / ase / test / exciting.py @ 1
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| 1 | 1 | tkerber | import os |
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| 2 | 1 | tkerber | from ase import Atoms |
| 3 | 1 | tkerber | from ase.io import read, write |
| 4 | 1 | tkerber | from ase.calculators import Exciting |
| 5 | 1 | tkerber | from ase.units import Bohr, Hartree |
| 6 | 1 | tkerber | from ase.test import NotAvailable |
| 7 | 1 | tkerber | |
| 8 | 1 | tkerber | try:
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| 9 | 1 | tkerber | import lxml |
| 10 | 1 | tkerber | except ImportError: |
| 11 | 1 | tkerber | raise NotAvailable('This test need lxml module.') |
| 12 | 1 | tkerber | |
| 13 | 1 | tkerber | a = Atoms('N3O',
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| 14 | 1 | tkerber | [(0, 0, 0), (1, 0, 0), (0, 0, 1), (0.5, 0.5, 0.5)], |
| 15 | 1 | tkerber | pbc=True)
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| 16 | 1 | tkerber | |
| 17 | 1 | tkerber | raise NotAvailable('Problem with lxml module.') |
| 18 | 1 | tkerber | |
| 19 | 1 | tkerber | write('geo.exi', a)
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| 20 | 1 | tkerber | b = read('geo.exi')
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| 21 | 1 | tkerber | |
| 22 | 1 | tkerber | print a
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| 23 | 1 | tkerber | print a.get_positions()
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| 24 | 1 | tkerber | print b
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| 25 | 1 | tkerber | print b.get_positions()
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| 26 | 1 | tkerber | |
| 27 | 1 | tkerber | calculator = Exciting(dir='excitingtestfiles',
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| 28 | 1 | tkerber | kpts=(4, 4, 3), |
| 29 | 1 | tkerber | maxscl=3,
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| 30 | 1 | tkerber | #bin='/fshome/chm/git/exciting/bin/excitingser'
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| 31 | 1 | tkerber | ) |