import os
import subprocess
import pychemia
path = 'pychemia/test/data'
[docs]def test_abinit2xyz():
"""
Test command abinit2xyz :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
pychemia.info()
print('Running abinit2xyz', pychemia.HAS_SCIPY, pychemia.HAS_SCIENTIFIC)
script = 'bin/abi_abinit2xyz.py'
args = path + '/abinit_03/abinit.in'
subprocess.call(['python', script, args])
mol1 = pychemia.io.xyz.load(path + '/abinit_03/abinit_DS1.xyz')
mol2 = pychemia.io.xyz.load(path + '/abinit_03/abinit_DS2.xyz')
assert (mol1.natom == 16)
assert (mol2.natom == 16)
os.remove(path + '/abinit_03/abinit_DS1.xyz')
os.remove(path + '/abinit_03/abinit_DS2.xyz')
os.remove(path + '/abinit_03/abinit.files')
[docs]def test_xyz2abinit():
"""
Test command xyz2abinit :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
script = 'bin/abi_xyz2abinit.py'
args = path + '/xyz/chlorophyll.xyz'
subprocess.call(['python', script, args])
inp = pychemia.code.abinit.InputVariables(path + '/xyz/chlorophyll.xyz.in')
assert (inp.get_value('natom') == 140)
os.remove(path + '/xyz/chlorophyll.xyz.in')
return inp
[docs]def test_plot_bonds():
"""
Test command plot_bonds :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
script = 'bin/abi_plot_bonds.py'
arg1 = path + '/abinit_05/abinit.files:11'
arg2 = path + '/abinit_05/abinit.files:21'
subprocess.call(['python', script, arg1, arg2])
os.remove("bonds.txt")
os.remove("bonds.pdf")
[docs]def test_plot_hist():
"""
Test command plot_hist :
"""
if pychemia.HAS_SCIPY and pychemia.HAS_SCIENTIFIC:
script = 'bin/abi_plot_hist.py'
arg1 = path + '/abinit_05/abinit.files'
arg2 = '11'
subprocess.call(['python', script, arg1, arg2])
os.remove(path + '/abinit_05/abinit-o_DS11.pdf')