def testzb():
""" Tries and writes a gulp file. """
from numpy import array, abs, all
from pylada.crystal.binary import zinc_blende
from pylada.crystal.write import gulp
a = zinc_blende()
string = [u.rstrip().lstrip() for u in gulp(a).splitlines()]
string = [u for u in string if len(u) > 0]
assert string[0] == "name"
assert string[1] == "Zinc-Blende"
assert string[2] == "vectors"
assert all(abs(array(string[3].split(), dtype="float64") - [0, 0.5, 0.5]) < 1e-8)
assert all(abs(array(string[4].split(), dtype="float64") - [0.5, 0, 0.5]) < 1e-8)
assert all(abs(array(string[5].split(), dtype="float64") - [0.5, 0.5, 0]) < 1e-8)
assert string[6] == "cartesian"
assert string[7].split()[:2] == ["A", "core"]
assert all(abs(array(string[7].split()[2:], dtype="float64")) < 1e-8)
assert string[8].split()[:2] == ["B", "core"]
assert all(abs(array(string[8].split()[2:], dtype="float64") - [0.25, 0.25, 0.25]) < 1e-8)
string2 = gulp(a, symmgroup=216).splitlines()
string2 = [u.rstrip().lstrip() for u in string2]
string2 = [u for u in string2 if len(u) > 0]
assert string2[:6] == string[:6]
assert string2[6] == "spacegroup"
assert string2[7] == "216"
assert string2[8:] == string[6:]
a.symmgroup = 216
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2 == string
a[0].asymmetric = True
a[1].asymmetric = False
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2[:-1] == string
del a[0].asymmetric
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2 == string
del a[1].asymmetric
a[1].type = "A"
a.symmgroup = 227
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2[:7] == string[:7]
assert string[7] == "227"
assert string2[8:-1] == string[8:]
def test_write_gulp_zinc_blende(): """ Tries and writes a gulp file. """ from numpy import array, abs, all from pylada.crystal.binary import zinc_blende from pylada.crystal.write import gulp a = zinc_blende() string = [u.rstrip().lstrip() for u in gulp(a).splitlines()] string = [u for u in string if len(u) > 0] assert string[0] == 'name' assert string[1] == 'Zinc-Blende' assert string[2] == 'vectors' assert all(abs(array(string[3].split(), dtype='float64') - [0, 0.5, 0.5]) < 1e-8) assert all(abs(array(string[4].split(), dtype='float64') - [0.5, 0, 0.5]) < 1e-8) assert all(abs(array(string[5].split(), dtype='float64') - [0.5, 0.5, 0]) < 1e-8) assert string[6] == 'cartesian' assert string[7].split()[:2] == ['A', 'core'] assert all(abs(array(string[7].split()[2:], dtype='float64')) < 1e-8) assert string[8].split()[:2] == ['B', 'core'] assert all(abs(array(string[8].split()[2:], dtype='float64') - [0.25, 0.25, 0.25]) < 1e-8) string2 = gulp(a, symmgroup=216).splitlines() string2 = [u.rstrip().lstrip() for u in string2] string2 = [u for u in string2 if len(u) > 0] assert string2[:6] == string[:6] assert string2[6] == 'spacegroup' assert string2[7] == '216' assert string2[8:] == string[6:] a.symmgroup = 216 string = gulp(a).splitlines() string = [u.rstrip().lstrip() for u in string] string = [u for u in string if len(u) > 0] assert string2 == string a[0].asymmetric = True a[1].asymmetric = False string = gulp(a).splitlines() string = [u.rstrip().lstrip() for u in string] string = [u for u in string if len(u) > 0] assert string2[:-1] == string del a[0].asymmetric string = gulp(a).splitlines() string = [u.rstrip().lstrip() for u in string] string = [u for u in string if len(u) > 0] assert string2 == string del a[1].asymmetric a[1].type = 'A' a.symmgroup = 227 string = gulp(a).splitlines() string = [u.rstrip().lstrip() for u in string] string = [u for u in string if len(u) > 0] assert string2[:7] == string[:7] assert string[7] == '227' assert string2[8:-1] == string[8:]
def test():
""" Tests writing out gulp files. """
from numpy import array, all, abs
from pylada.dftcrystal import Crystal
from pylada.crystal.write import gulp
a = Crystal(136, 4.63909875, 2.97938395, \
ifhr=0, \
shift=0)\
.add_atom(0, 0, 0, 'Ti')\
.add_atom(0.306153, 0.306153, 0, 'O')
string = gulp(a).splitlines()
assert string[0] == 'vectors'
assert all(abs(array(string[1].split(), dtype='float64') - [4.63909875, 0, 0]) < 1e-5)
assert all(abs(array(string[2].split(), dtype='float64') - [0, 4.63909875, 0]) < 1e-5)
assert all(abs(array(string[3].split(), dtype='float64') - [0, 0, 2.97938395]) < 1e-5)
assert string[4] == 'spacegroup'
assert string[5] == '136'
assert string[6].rstrip().lstrip() == 'cartesian'
assert string[7].split()[:2] == ['Ti', 'core']
assert all(abs(array(string[7].split()[2:], dtype='float64')) < 1e-5)
assert string[8].split()[:2] == ['O', 'core']
assert all(abs(array(string[8].split()[2:], dtype='float64') - [1.420274, 1.420274, 0]) < 1e-5)
def test_write_gulp_zinc_blende():
""" Tries and writes a gulp file. """
from numpy import array, abs, all
from pylada.crystal.binary import zinc_blende
from pylada.crystal.write import gulp
a = zinc_blende()
string = [u.rstrip().lstrip() for u in gulp(a).splitlines()]
string = [u for u in string if len(u) > 0]
assert string[0] == 'name'
assert string[1] == 'Zinc-Blende'
assert string[2] == 'vectors'
assert all(
abs(array(string[3].split(), dtype='float64') - [0, 0.5, 0.5]) < 1e-8)
assert all(
abs(array(string[4].split(), dtype='float64') - [0.5, 0, 0.5]) < 1e-8)
assert all(
abs(array(string[5].split(), dtype='float64') - [0.5, 0.5, 0]) < 1e-8)
assert string[6] == 'cartesian'
assert string[7].split()[:2] == ['A', 'core']
assert all(abs(array(string[7].split()[2:], dtype='float64')) < 1e-8)
assert string[8].split()[:2] == ['B', 'core']
assert all(
abs(
array(string[8].split()[2:], dtype='float64') -
[0.25, 0.25, 0.25]) < 1e-8)
string2 = gulp(a, symmgroup=216).splitlines()
string2 = [u.rstrip().lstrip() for u in string2]
string2 = [u for u in string2 if len(u) > 0]
assert string2[:6] == string[:6]
assert string2[6] == 'spacegroup'
assert string2[7] == '216'
assert string2[8:] == string[6:]
a.symmgroup = 216
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2 == string
a[0].asymmetric = True
a[1].asymmetric = False
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2[:-1] == string
del a[0].asymmetric
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2 == string
del a[1].asymmetric
a[1].type = 'A'
a.symmgroup = 227
string = gulp(a).splitlines()
string = [u.rstrip().lstrip() for u in string]
string = [u for u in string if len(u) > 0]
assert string2[:7] == string[:7]
assert string[7] == '227'
assert string2[8:-1] == string[8:]
