def test_abinit_parser():
"""
Tests (pychemia.code.abinit) [parser] :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
from pychemia.code.abinit import parser
from numpy import array, all, ones
from math import sqrt
import tempfile
wf = tempfile.NamedTemporaryFile(mode='w')
wf.write(' # Comentario\n')
wf.write(' ! Comentario\n')
wf.write('\n')
wf.write('inputvar1 1 # integer\n')
wf.write('inputvar2 1.2 # float\n')
wf.write('inputvar3 3*4 # list of integer\n')
wf.write('inputvar4 3*4.5 # list of float\n')
wf.write('inputvar5 3*4.5e6 # list of float\n')
wf.write('inputvar6 3*4.5d7 # list of float\n')
wf.write('inputvar7 3*4.5E6 # list of float\n')
wf.write('inputvar8 3*4.5D7 # list of float\n')
wf.write('inputvar9 *1\n')
wf.write('inputvar10 sqrt(2)\n')
wf.write('inputvar11 6*sqrt(3)\n')
wf.flush()
inp = parser(wf.name)
wf.close()
assert len(inp.keys()) == 11
assert inp['inputvar1'] == array([1])
assert inp['inputvar2'] == array([1.2])
assert all(inp['inputvar3'] == 4 * ones(3))
assert all(inp['inputvar4'] == 4.5 * ones(3))
assert all(inp['inputvar5'] == 4.5e6 * ones(3))
assert all(inp['inputvar6'] == 4.5e7 * ones(3))
assert all(inp['inputvar7'] == 4.5e6 * ones(3))
assert all(inp['inputvar8'] == 4.5e7 * ones(3))
assert inp['inputvar9'] == '*1'
assert inp['inputvar10'] == sqrt(2)
assert all(inp['inputvar11'] == sqrt(3) * ones(6))
def test_abinit_parser():
"""
Tests (pychemia.code.abinit) [parser] :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
from pychemia.code.abinit import parser
from numpy import array, all, ones
from math import sqrt
import tempfile
wf = tempfile.NamedTemporaryFile(mode='w')
wf.write(' # Comentario\n')
wf.write(' ! Comentario\n')
wf.write('\n')
wf.write('inputvar1 1 # integer\n')
wf.write('inputvar2 1.2 # float\n')
wf.write('inputvar3 3*4 # list of integer\n')
wf.write('inputvar4 3*4.5 # list of float\n')
wf.write('inputvar5 3*4.5e6 # list of float\n')
wf.write('inputvar6 3*4.5d7 # list of float\n')
wf.write('inputvar7 3*4.5E6 # list of float\n')
wf.write('inputvar8 3*4.5D7 # list of float\n')
wf.write('inputvar9 *1\n')
wf.write('inputvar10 sqrt(2)\n')
wf.write('inputvar11 6*sqrt(3)\n')
wf.flush()
inp = parser(wf.name)
wf.close()
assert len(inp.keys()) == 11
assert inp['inputvar1'] == array([1])
assert inp['inputvar2'] == array([1.2])
assert all(inp['inputvar3'] == 4 * ones(3))
assert all(inp['inputvar4'] == 4.5 * ones(3))
assert all(inp['inputvar5'] == 4.5e6 * ones(3))
assert all(inp['inputvar6'] == 4.5e7 * ones(3))
assert all(inp['inputvar7'] == 4.5e6 * ones(3))
assert all(inp['inputvar8'] == 4.5e7 * ones(3))
assert inp['inputvar9'] == '*1'
assert inp['inputvar10'] == sqrt(2)
assert all(inp['inputvar11'] == sqrt(3) * ones(6))