def test_script_convert_g03():
with tmpdir(
'horton.scripts.test.test_atomdb.test_script_convert_g03') as dn:
copy_atom_output('atom_001_001_hf_sto3g.fchk', 1, 0, 2, dn,
'atom.fchk')
copy_atom_output('atom_001_002_hf_sto3g.fchk', 1, -1, 1, dn,
'atom.fchk')
copy_atom_output('atom_008_007_hf_sto3g.fchk', 8, +1, 4, dn,
'atom.fchk')
copy_atom_output('atom_008_008_hf_sto3g.fchk', 8, 0, 3, dn,
'atom.fchk')
copy_atom_output('atom_008_009_hf_sto3g.fchk', 8, -1, 2, dn,
'atom.fchk')
make_fake_run_script('g03', dn)
check_script('horton-atomdb.py convert', dn)
# check presence of files
fns = [
'atoms.h5',
'dens_001__h.png',
'rdens_001__h.png',
'fukui_001__h.png',
'rfukui_001__h.png',
'dens_008__o.png',
'rdens_008__o.png',
'fukui_008__o.png',
'rfukui_008__o.png',
]
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, 'atoms.h5'))
assert padb.get_numbers() == [1, 8]
assert padb.get_charges(1) == [0, -1]
assert padb.get_charges(8) == [+1, 0, -1]
def test_script_convert_g03():
with tmpdir("horton.scripts.test.test_atomdb.test_script_convert_g03") as dn:
copy_atom_output("atom_001_001_hf_sto3g.fchk", 1, 0, 2, dn, "atom.fchk")
copy_atom_output("atom_001_002_hf_sto3g.fchk", 1, -1, 1, dn, "atom.fchk")
copy_atom_output("atom_008_007_hf_sto3g.fchk", 8, +1, 4, dn, "atom.fchk")
copy_atom_output("atom_008_008_hf_sto3g.fchk", 8, 0, 3, dn, "atom.fchk")
copy_atom_output("atom_008_009_hf_sto3g.fchk", 8, -1, 2, dn, "atom.fchk")
make_fake_run_script("g03", dn)
check_script("horton-atomdb.py convert", dn)
# check presence of files
fns = [
"atoms.h5",
"dens_001__h.png",
"rdens_001__h.png",
"fukui_001__h.png",
"rfukui_001__h.png",
"dens_008__o.png",
"rdens_008__o.png",
"fukui_008__o.png",
"rfukui_008__o.png",
]
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, "atoms.h5"))
assert padb.get_numbers() == [1, 8]
assert padb.get_charges(1) == [0, -1]
assert padb.get_charges(8) == [+1, 0, -1]
def test_script_convert_g09():
with tmpdir('horton.scripts.test.test_atomdb.test_script_convert_g09') as dn:
copy_atom_output('atom_014_013_hf_lan.fchk', 14, +1, 2, dn, 'atom.fchk')
make_fake_run_script('g09', dn)
check_script('horton-atomdb.py convert --grid medium', dn)
# check presence of files
fns = ['atoms.h5', 'dens_014_si.png', 'rdens_014_si.png', 'fukui_014_si.png', 'rfukui_014_si.png']
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, 'atoms.h5'))
assert padb.get_numbers() == [14]
assert padb.get_charges(14) == [+1]
assert padb.get_rgrid(14).size == 49
def test_script_convert_g09():
with tmpdir("horton.scripts.test.test_atomdb.test_script_convert_g09") as dn:
copy_atom_output("atom_014_013_hf_lan.fchk", 14, +1, 2, dn, "atom.fchk")
make_fake_run_script("g09", dn)
check_script("horton-atomdb.py convert --grid medium", dn)
# check presence of files
fns = ["atoms.h5", "dens_014_si.png", "rdens_014_si.png", "fukui_014_si.png", "rfukui_014_si.png"]
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, "atoms.h5"))
assert padb.get_numbers() == [14]
assert padb.get_charges(14) == [+1]
assert padb.get_rgrid(14).size == 49
def test_script_convert_g09():
with tmpdir('horton.scripts.test.test_atomdb.test_script_convert_g09') as dn:
copy_atom_output('atom_014_013_hf_lan.fchk', 14, +1, 2, dn, 'atom.fchk')
make_fake_run_script('g09', dn)
check_script('horton-atomdb.py convert --grid medium', dn)
# check presence of files
fns = ['atoms.h5', 'dens_014_si.png', 'rdens_014_si.png', 'fukui_014_si.png', 'rfukui_014_si.png']
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, 'atoms.h5'))
assert padb.get_numbers() == [14]
assert padb.get_charges(14) == [+1]
assert padb.get_rgrid(14).size == 49
def test_script_convert_cp2k():
with tmpdir('horton.scripts.test.test_atomdb.test_script_convert_cp2k') as dn:
copy_atom_output('atom_op2.cp2k.out', 8, +2, 3, dn, 'atom.cp2k.out')
copy_atom_output('atom_op1.cp2k.out', 8, +1, 4, dn, 'atom.cp2k.out')
copy_atom_output('atom_o.cp2k.out', 8, 0, 2, dn, 'atom.cp2k.out')
copy_atom_output('atom_om1.cp2k.out', 8, -1, 1, dn, 'atom.cp2k.out')
copy_atom_output('atom_om2.cp2k.out', 8, -2, 0, dn, 'atom.cp2k.out')
make_fake_run_script('cp2k', dn)
check_script('horton-atomdb.py convert', dn)
# check presence of files
fns = ['atoms.h5', 'dens_008__o.png', 'rdens_008__o.png', 'fukui_008__o.png', 'rfukui_008__o.png']
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, 'atoms.h5'))
assert padb.get_numbers() == [8]
assert padb.get_charges(8) == [+2, +1, 0, -1, -2]
assert not padb.get_record(8, -2).safe
assert padb.get_rgrid(8).size == 71
def test_script_convert_cp2k():
with tmpdir('horton.scripts.test.test_atomdb.test_script_convert_cp2k') as dn:
copy_atom_output('atom_op2.cp2k.out', 8, +2, 3, dn, 'atom.cp2k.out')
copy_atom_output('atom_op1.cp2k.out', 8, +1, 4, dn, 'atom.cp2k.out')
copy_atom_output('atom_o.cp2k.out', 8, 0, 2, dn, 'atom.cp2k.out')
copy_atom_output('atom_om1.cp2k.out', 8, -1, 1, dn, 'atom.cp2k.out')
copy_atom_output('atom_om2.cp2k.out', 8, -2, 0, dn, 'atom.cp2k.out')
make_fake_run_script('cp2k', dn)
check_script('horton-atomdb.py convert', dn)
# check presence of files
fns = ['atoms.h5', 'dens_008__o.png', 'rdens_008__o.png', 'fukui_008__o.png', 'rfukui_008__o.png']
check_files(dn, fns)
# load proatomdb file and check some contents
padb = ProAtomDB.from_file(os.path.join(dn, 'atoms.h5'))
assert padb.get_numbers() == [8]
assert padb.get_charges(8) == [+2, +1, 0, -1, -2]
assert not padb.get_record(8, -2).safe
assert padb.get_rgrid(8).size == 71
