def test_psz_main():
"""Checks that the main function on the psithonyzer script returns
the correct values for precomputed psithon outputs."""
root = os.getcwd()
d = os.path.join(root, "crystalatte", "data", "out")
os.chdir(d)
results, crystal_lattice_energy = crystalatte.psz_main(2)
a = []
a.append("2mer-0+1 | 0.87719178 | 6 | 2.63157535 | 2.63157535 | 1.748924e-03 | 2.588 ")
a.append("3mer-0+1+2 | 0.03591565 | 3 | 0.03591565 | 2.66749100 | 6.255109e-07 | 2.428 2.588 2.588 ")
a.append("3mer-0+1+5 | -0.10631085 | 3 | -0.10631085 | 2.56118015 | 6.255109e-07 | 2.588 2.588 2.588 ")
a.append("4mer-0+1+2+3 | 0.00643113 | 1 | 0.00160778 | 2.56278793 | 9.355871e-12 | 2.428 2.428 2.428 2.588 2.588 2.588 ")
a.append("5mer-0+1+2+3+4 | -0.00086359 | 3 | -0.00051816 | 2.56226977 | 4.005201e-25 | 2.428 2.428 2.428 2.588 2.588 2.588 2.588 2.588 3.945 5.012 ")
assert compare(a[0], results[0])
assert compare(a[1], results[1])
assert compare(a[2], results[2])
assert compare(a[3], results[3])
assert compare(a[4], results[4])
assert compare_values(2.56226977, crystal_lattice_energy, atol=1.e-9)
# Change directory back to root.
os.chdir(root)
# Clean-up generated test files.
subprocess.call(["rm", "crystalatte/data/out/Ammonia.csv"])
def test_molsymm_alone(subject):
pg = data[subject]["pg"]
sigma = data[subject]["rsn"]
if subject.startswith("iso"):
isbohr = data[subject[3:]].get("au", False)
molstr = data[subject[3:]]["mol"].format(isoA=data[subject]["A"])
refgeomang = None
else:
isbohr = data[subject].get("au", False)
molstr = data[subject]["mol"].format(isoA="")
refgeomang = data[subject]["ref"]
symmol = qcdb.Molecule(molstr)
symmol.update_geometry()
# symmol.axis_representation()
assert compare(pg, symmol.get_full_point_group(),
pg + " point group: " + subject)
assert compare(sigma, symmol.rotational_symmetry_number(), pg + " sigma")
if isbohr:
geom_now = symmol.full_geometry()
else:
geom_now = qcdb.util.vecutil.mscale(symmol.full_geometry(),
qcel.constants.bohr2angstroms)
if refgeomang:
assert compare_values(refgeomang,
geom_now,
pg + " orientation",
atol=1.0e-6)
def test_parse_nucleus_label(inp, expected):
lbl_A, lbl_Z, lbl_E, lbl_mass, lbl_real, lbl_user = qcelemental.molparse.nucleus.parse_nucleus_label(inp)
assert compare(expected["real"], lbl_real, inp + " real")
assert compare(expected["A"], lbl_A, inp + " A")
assert compare(expected["Z"], lbl_Z, inp + " Z")
assert compare(expected["E"], lbl_E, inp + " symbol")
assert compare(expected["user"], lbl_user, inp + " user")
assert compare_values(expected["mass"], lbl_mass, inp + " mass", passnone=True, atol=1.0e-6)
def test_validate_and_fill_chgmult(inp, expected):
system = _systemtranslator[inp[0]]
kwargs = inp[5] if len(inp) > 5 else {}
ans = qcelemental.molparse.validate_and_fill_chgmult(system[0], system[1], inp[1], inp[2], inp[3], inp[4],
**kwargs)
assert compare(1, ans == dict(zip(_keys, expected)), """{}: {}, {}, {}, {} --> {}""".format(*inp, expected))
def test_scramble_identity():
mill = qcel.molutil.compute_scramble(4,
do_resort=False,
do_shift=False,
do_rotate=False,
deflection=1.0,
do_mirror=False)
mill_str = """----------------------------------------
AlignmentMill
eye
----------------------------------------
Mirror: False
Atom Map: [0 1 2 3]
Shift: [0. 0. 0.]
Rotation:
[[1. 0. 0.]
[0. 1. 0.]
[0. 0. 1.]]
----------------------------------------"""
assert compare(mill_str, mill.__str__(label='eye'))
mill_dict = {
'shift': [0., 0., 0.],
'rotation': [[1., 0., 0.], [0., 1., 0.], [0., 0., 1.]],
'atommap': [0, 1, 2, 3],
'mirror': False
}
assert compare_recursive(mill_dict, mill.dict())
mill_dict['rotation'] = [1., 0., 0., 0., 1., 0., 0., 0., 1.]
assert compare_recursive(mill_dict, mill.dict(encoding="json"))
def _asserter(asserter_args, contractual_args, contractual_fn):
"""For expectations in `contractual_fn`, check that the QCVars are present in P::e.globals and wfn and match expected ref_block."""
qcvar_stores, ref_block, atol, ref_block_conv, atol_conv, tnm = asserter_args
for obj in qcvar_stores:
for rpv, pv, present in contractual_fn(*contractual_args):
label = tnm + " " + pv
if present:
# verify exact match to method (may be df) and near match to conventional (non-df) method
tf, errmsg = compare_values(
ref_block[rpv], query_qcvar(obj, pv), label, atol=atol, return_message=True, quiet=True
)
assert compare_values(ref_block[rpv], query_qcvar(obj, pv), label, atol=atol), errmsg
tf, errmsg = compare_values(
ref_block_conv[rpv], query_qcvar(obj, pv), label, atol=atol_conv, return_message=True, quiet=True,
)
assert compare_values(ref_block_conv[rpv], query_qcvar(obj, pv), label, atol=atol_conv), errmsg
# Note that the double compare_values lines are to collect the errmsg in the first for assertion in the second.
# If the errmsg isn't present in the assert, the string isn't accessible through `e.value`.
# If a plain bool is compared in the assert, the printed message will show booleans and not numbers.
else:
# verify and forgive known contract violations
assert compare(False, query_has_qcvar(obj, pv), label + " SKIP")
def test_scramble_specific():
mill = qcel.molutil.compute_scramble(
4,
do_resort=[1, 2, 0, 3],
do_shift=[-1.82564537, 2.25391838, -2.56591963],
do_rotate=[
[0.39078817, -0.9101616, -0.13744259],
[0.36750838, 0.29117465, -0.88326379],
[0.84393258, 0.29465774, 0.44827962],
],
)
mill_str = """----------------------------------------
AlignmentMill
----------------------------------------
Mirror: False
Atom Map: [1 2 0 3]
Shift: [-1.82564537 2.25391838 -2.56591963]
Rotation:
[[ 0.39078817 -0.9101616 -0.13744259]
[ 0.36750838 0.29117465 -0.88326379]
[ 0.84393258 0.29465774 0.44827962]]
----------------------------------------"""
assert compare(mill_str, mill.pretty_print())
def test_scramble_identity():
mill = qcel.molutil.compute_scramble(4,
do_resort=False,
do_shift=False,
do_rotate=False,
deflection=1.0,
do_mirror=False)
mill_str = """----------------------------------------
AlignmentMill
eye
----------------------------------------
Mirror: False
Atom Map: [0 1 2 3]
Shift: [0. 0. 0.]
Rotation:
[[1. 0. 0.]
[0. 1. 0.]
[0. 0. 1.]]
----------------------------------------"""
assert compare(mill_str, mill.pretty_print(label="eye"))
mill_dict = {
"shift": [0.0, 0.0, 0.0],
"rotation": [[1.0, 0.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0]],
"atommap": [0, 1, 2, 3],
"mirror": False,
}
assert compare_recursive(mill_dict, mill.dict())
mill_dict["rotation"] = [1.0, 0.0, 0.0, 0.0, 1.0, 0.0, 0.0, 0.0, 1.0]
assert compare_recursive(mill_dict, mill.dict(encoding="json"))
def test_atom_labels(qcprog, basis, keywords):
kmol = qcel.models.Molecule.from_data("""
H 0 0 0
H5 5 0 0
H_other 0 5 0
H_4sq 5 5 0
units au
""")
assert compare(["H", "H", "H", "H"], kmol.symbols, "elem")
assert compare(["", "5", "_other", "_4sq"], kmol.atom_labels, "elbl")
atin = qcel.models.AtomicInput(
**{
"molecule": kmol,
"model": {
"method": "mp2",
"basis": basis
},
"driver": "energy",
"keywords": keywords
})
atres = qcng.compute(atin, qcprog)
pprint.pprint(atres.dict(), width=200)
nre = 1.0828427
assert compare_values(
nre,
atres.properties.nuclear_repulsion_energy,
atol=1.0e-4,
label="nre"
), f"nre: {atres.properties.nuclear_repulsion_energy} != {nre}"
nmo = 36
assert compare(
nmo, atres.properties.calcinfo_nmo,
label="nmo"), f"nmo: {atres.properties.calcinfo_nmo} != {nmo}"
scf = -1.656138508
assert compare_values(
scf, atres.properties.scf_total_energy, atol=3.0e-6, label="scf ene"
), f"scf ene: {atres.properties.scf_total_energy} != {scf}"
mp2 = -1.7926264513
assert compare_values(mp2, atres.return_result, atol=3.0e-6,
label="ene"), f"ene: {atres.return_result} != {mp2}"
def test_dibromobutRS_SR():
mol, data = dibromobutRS.align(dibromobutSR,
do_plot=do_plot,
verbose=verbose,
uno_cutoff=uno_cutoff,
run_mirror=True)
assert compare_values(0.004, data['rmsd'], '2,3-dibromobutane SR, RS', atol=1.e-3)
assert compare(True, data['mill'].mirror, '2,3-dibromobutane SR, RS identical')
def test_dftd3__from_arrays(inp, expected):
res = empirical_dispersion_resources.from_arrays(**inp[0])
assert compare_recursive(expected, res, atol=1.e-4)
assert compare(inp[1], _compute_key(res), 'key')
res = empirical_dispersion_resources.from_arrays(name_hint=res['fctldash'],
level_hint=res['dashlevel'],
param_tweaks=res['dashparams'])
assert compare_recursive(expected, res, tnm() + ' idempotent', atol=1.e-4)
def test_dibromobutSS_RR():
mol, data = dibromobutSS.align(dibromobutRR,
do_plot=do_plot,
verbose=verbose,
uno_cutoff=uno_cutoff,
run_mirror=run_mirror)
assert compare_values(1.296e-2, data['rmsd'], '2,3-dibromobutane RR, SS', atol=1.e-3)
assert compare(True, data['mill'].mirror, '2,3-dibromobutane RR, SS enantiomers')
def test_clbrbutSR_vs_RS():
mol, data = clbrbutSR.align(clbrbutRS,
do_plot=do_plot,
verbose=verbose,
uno_cutoff=uno_cutoff,
run_mirror=run_mirror)
assert compare_values(8.652e-3, data['rmsd'], '2-chloro-3-bromobutane RS, SR', atol=2.e-3)
assert compare(True, data['mill'].mirror, '2-chloro-3-bromobutane RS, SR enantiomers')
def test_clbrbutSS():
mol, data = clbrbutSS.align(clbrbutRR,
do_plot=do_plot,
verbose=verbose,
uno_cutoff=uno_cutoff,
run_mirror=run_mirror)
assert compare_values(5.411e-3, data['rmsd'], '2-chloro-3-bromobutane RR, SS', atol=1.e-3)
assert compare(True, data['mill'].mirror, '2-chloro-3-bromobutane RR, SS enantiomers')
def test_input_parser():
"""Test the input parser function of the CrystaLattE program."""
# Execute the main function of crystalatte and retrieve the N-mers dictionary.
keywords = crystalatte.input_parser(
"crystalatte/data/cle/input_parser.cle")
# For debug.
#import pprint
#pprint.pprint(keywords)
assert compare_values(
3, keywords['cif_a']) # Checks automatic choosing of odd a.
assert compare_values(3, keywords['cif_b'])
assert compare_values(3, keywords['cif_c'])
assert compare_values(1.2, keywords['bfs_thresh'])
assert compare_values(2, keywords['nmers_up_to'])
assert compare_values(6.5, keywords['r_cut_com'])
assert compare_values(2.6, keywords['r_cut_dimer'])
assert compare_values(3.5, keywords['r_cut_monomer'])
assert compare_values(6.1, keywords['r_cut_pentamer'])
assert compare_values(3.7, keywords['r_cut_tetramer'])
assert compare_values(3.7, keywords['r_cut_trimer'])
assert compare_values(2, keywords['verbose'])
assert compare("crystalatte/data/cif/Ammonia.cif", keywords['cif_input'])
assert compare("crystalatte/data/Ammonia.xyz", keywords['cif_output'])
assert compare(["test"], keywords['cle_run_type'])
assert compare("ChSEV", keywords['uniq_filter'])
assert compare("nocp", keywords['psi4_bsse'])
assert compare("500 MB", keywords['psi4_memory'])
assert compare('HF/STO-3G', keywords['psi4_method'])
# Clean-up generated test files
subprocess.call(["rm", "crystalatte/data/Ammonia.xyz"])
def test_dibromobutRS_SR_nomirror():
# Table satisfied by non-mirror identical, but 787 finds even better match
mol, data = dibromobutRS.align(dibromobutSR,
do_plot=do_plot,
verbose=verbose,
uno_cutoff=uno_cutoff,
run_mirror=False)
assert compare_values(4.534e-2, data['rmsd'], '2,3-dibromobutane SR, RS (force non-mirror)', atol=2.e-2)
assert compare(False, data['mill'].mirror, '2,3-dibromobutane SR, RS identical (force non-mirror)')
def test_cle_write_xyz():
""""Checks that the function to write xyz files from given atomic
coordinates, box size, and an output file name is able to correctly
generate a new xyz file."""
atoms = [("C", 0.0000000, 0.0000000, 0.0000000),
("H", 0.6405128, -0.6405128, 0.6405128),
("H", 0.6405128, 0.6405128, -0.6405128),
("H", -0.6405128, 0.6405128, 0.6405128),
("H", -0.6405128, -0.6405128, -0.6405128)]
box = (1.0, 1.0, 1.0)
with open("sc.xyz", "w") as f:
crystalatte.write_xyz(atoms, box, f)
l0 = None
l1 = None
l2 = None
l3 = None
l4 = None
l5 = None
l6 = None
with open("sc.xyz", "r") as xyz:
for l in xyz:
if "5" in l:
l0 = True
if "Crystal created from CIF file. Box size: 1.00000 1.00000 1.00000" in l:
l1 = True
if "C 0.000000 0.000000 0.000000" in l:
l2 = True
if "H 0.640513 -0.640513 0.640513" in l:
l3 = True
if "H 0.640513 0.640513 -0.640513" in l:
l4 = True
if "H -0.640513 0.640513 0.640513" in l:
l5 = True
if "H -0.640513 -0.640513 -0.640513" in l:
l6 = True
assert compare(True, l0)
assert compare(True, l1)
assert compare(True, l2)
assert compare(True, l3)
assert compare(True, l4)
assert compare(True, l5)
assert compare(True, l6)
# Clean-up generated test files.
subprocess.call(["rm", "sc.xyz"])
def test_psz_success_check():
"""Checks that the psithonyzer success checker function retruns a
True boolean value when it finds a Psi4's successful execution
string."""
with open("beer.out", "w") as f:
f.write("# This is a dummy Psi4 output test file.")
f.write("Psi4 exiting successfully. Buy a developer a beer!")
with open("coffee.out", "w") as f:
f.write("Psi4 encountered an error. Buy a developer more coffee!")
beer = crystalatte.psz_success_check("beer.out", 2)
coffee = crystalatte.psz_success_check("coffee.out", 2)
assert compare(True, beer)
assert compare(False, coffee)
# Clean-up generated test files.
subprocess.call(["rm", "beer.out"])
subprocess.call(["rm", "coffee.out"])
def test_cle_cif_driver():
"""Checks that the CIF driver produces a correct list of arguments
to be passed to the main CIF converter function."""
ref = [
'', '-i', 'crystalatte/data/cif/Ammonia.cif', '-o', 'sc.xyz', '-b',
'3', '3', '3', '-r'
]
args = crystalatte.cif_driver("crystalatte/data/cif/Ammonia.cif", "sc.xyz",
"3", "3", "3", 2)
assert compare(ref, args)
def test_simpleS():
mol, data = simpleS.align(simpleR,
do_plot=do_plot,
verbose=verbose,
uno_cutoff=uno_cutoff,
run_mirror=run_mirror)
assert compare_values(1.093e-4,
data['rmsd'],
'bromochlorofluoromethane R, S',
atol=1.e-4)
assert compare(True, data['mill'].mirror,
'bromochlorofluoromethane R, S enantiomers')
def test_input_parser():
"""
."""
# Execute the main function of crystalatte and retrieve the N-mers dictionary.
keywords = crystalatte.input_parser("crystalatte/data/Ammonia.cle")
# For debug.
#import pprint
#pprint.pprint(keywords)
assert compare_values(3, keywords['cif_a'])
assert compare_values(3, keywords['cif_b'])
assert compare_values(3, keywords['cif_c'])
assert compare_values(1.2, keywords['bfs_thresh'])
assert compare_values(2, keywords['nmers_up_to'])
assert compare_values(6.5, keywords['r_cut_com'])
assert compare_values(2.6, keywords['r_cut_dimer'])
assert compare_values(3.5, keywords['r_cut_monomer'])
assert compare_values(6.1, keywords['r_cut_pentamer'])
assert compare_values(3.7, keywords['r_cut_tetramer'])
assert compare_values(3.7, keywords['r_cut_trimer'])
assert compare_values(2, keywords['verbose'])
assert compare("crystalatte/data/Ammonia.cif", keywords['cif_input'])
assert compare("crystalatte/data/Ammonia.xyz", keywords['cif_output'])
assert compare(["test"], keywords['cle_run_type'])
assert compare("nocp", keywords['psi4_bsse'])
assert compare("500 MB", keywords['psi4_memory'])
assert compare('HF/STO-3G', keywords['psi4_method'])
def test_simple_ghost(program, basis, keywords, hene):
resi = {
"molecule": hene,
"driver": "energy",
"model": {
"method": "hf",
"basis": basis
},
"keywords": keywords
}
if program == "gamess":
with pytest.raises(qcng.exceptions.InputError) as e:
res = qcng.compute(resi,
program,
raise_error=True,
return_dict=True)
pytest.xfail("no ghosts with gamess")
res = qcng.compute(resi, program, raise_error=True, return_dict=True)
assert res["driver"] == "energy"
assert "provenance" in res
assert res["success"] is True
pprint.pprint(res, width=200)
atol = 1.0e-6
assert compare_values(0.0,
res["properties"]["nuclear_repulsion_energy"],
atol=atol,
label="nre")
assert compare(32, res["properties"]["calcinfo_nbasis"], label="nbas")
assert compare(32, res["properties"]["calcinfo_nmo"], label="nmo")
assert compare_values(-2.8557143339397539,
res["return_result"],
atol=atol,
label="ene")
def test_psithonyzer():
"""Checks that the CSV file produced by the psithonyzer script
contains correct information."""
# Get the root directory and chenge to the output directory.
root = os.getcwd()
d = os.path.join(root, "crystalatte", "data", "out")
os.chdir(d)
# Execute the psithonyzer script.
subprocess.call(["./../../psithonyzer.py"])
# Change directory back to root; do this before test,
# or else a failed test may leave us in the wrong directory.
os.chdir(root)
csv_lines = []
with open("crystalatte/data/out/Ammonia.csv", 'r') as csv:
for line in csv:
if "Energy" in line:
continue
else:
csv_lines.append(line[:-1].replace(" ", ""))
results = []
results.append(
'2mer-0+1,0.87719178,6,2.63157535,2.63157535,8.552209e-03,3.8830,2.5880,2.588'
)
results.append(
'3mer-0+1+2,0.03591565,3,0.03591565,2.66749100,7.570855e-07,3.7280,2.5347,2.428,2.588,2.588'
)
results.append(
'3mer-0+1+5,-0.10631085,3,-0.10631085,2.56118015,6.255109e-07,3.8830,2.5880,2.588,2.588,2.588'
)
results.append(
'4mer-0+1+2+3,0.00643113,1,0.00160778,2.56278793,6.937449e-13,3.6505,2.5080,2.428,2.428,2.428,2.588,2.588,2.588'
)
results.append(
'5mer-0+1+2+3+4,-0.00086359,3,-0.00051816,2.56226977,1.441820e-22,4.1234,2.9181,2.428,2.428,2.428,2.588,2.588,2.588,2.588,2.588,3.945,5.012'
)
assert compare(csv_lines, results)
# Clean-up generated test files.
subprocess.call(["rm", "crystalatte/data/out/Ammonia.csv"])
def test_psz_main():
"""Checks that the main function on the psithonyzer script returns
the correct values for precomputed psithon outputs."""
kwargs = {'com_mode': False, 'sort_by_avg_com_dist': False, 'sort_by_nmer_cutoff': False, 'src_directory': "crystalatte/data/out"}
results, crystal_lattice_energy = crystalatte.psz_main(2, **kwargs)
a = []
a.append("2mer-0+1 | 0.87719178 | 6 | 2.63157535 | 2.63157535 | 1.748924e-03 | 2.588 ")
a.append("3mer-0+1+2 | 0.03591565 | 3 | 0.03591565 | 2.66749100 | 6.255109e-07 | 2.428 2.588 2.588 ")
a.append("3mer-0+1+5 | -0.10631085 | 3 | -0.10631085 | 2.56118015 | 6.255109e-07 | 2.588 2.588 2.588 ")
a.append("4mer-0+1+2+3 | 0.00643113 | 1 | 0.00160778 | 2.56278793 | 9.355871e-12 | 2.428 2.428 2.428 2.588 2.588 2.588 ")
a.append("5mer-0+1+2+3+4 | -0.00086359 | 3 | -0.00051816 | 2.56226977 | 4.005201e-25 | 2.428 2.428 2.428 2.588 2.588 2.588 2.588 2.588 3.945 5.012 ")
assert compare(a[0], results[0])
assert compare(a[1], results[1])
assert compare(a[2], results[2])
assert compare(a[3], results[3])
assert compare(a[4], results[4])
assert compare_values(2.56226977, crystal_lattice_energy, atol=1.e-9)
# Clean-up generated test files.
subprocess.call(["rm", "Ammonia.csv"])
def test_input_parser():
"""Checks that the input parser function of the CrystaLattE program
automatically assigns a name for the supercell .xyz file."""
# Execute the main function of crystalatte and retrieve the N-mers dictionary.
keywords = crystalatte.input_parser("crystalatte/data/cle/no_xyz.cle")
# For debug.
#import pprint
#pprint.pprint(keywords)
# Check that the .xyz name has been autogenerated.
assert compare("crystalatte/data/cif/Ammonia.xyz", keywords['cif_output'])
# Clean-up generated test files
subprocess.call(["rm", "crystalatte/data/cif/Ammonia.xyz"])
def test_nuclearrepulsionenergy_nelectrons():
mol = Molecule.from_data("""
0 1
--
O 0.75119 -0.61395 0.00271
H 1.70471 -0.34686 0.00009
--
1 1
N -2.77793 0.00179 -0.00054
H -2.10136 0.51768 0.60424
H -3.45559 -0.51904 0.60067
H -2.26004 -0.67356 -0.60592
H -3.29652 0.68076 -0.60124
units ang
""")
assert compare_values(34.60370459,
mol.nuclear_repulsion_energy(),
'D',
atol=1.e-5)
assert compare_values(4.275210518,
mol.nuclear_repulsion_energy(ifr=0),
'M1',
atol=1.e-5)
assert compare_values(16.04859029,
mol.nuclear_repulsion_energy(ifr=1),
'M2',
atol=1.e-5)
assert compare(20, mol.nelectrons(), 'D')
assert compare(10, mol.nelectrons(ifr=0), 'M1')
assert compare(10, mol.nelectrons(ifr=1), 'M2')
mol = mol.get_fragment([1], 0)
# Notice the 0th/1st fragments change. Got to stop get_fragment from reordering
ifr0 = 1
ifr1 = 0
assert compare_values(16.04859029,
mol.nuclear_repulsion_energy(),
'D',
atol=1.e-5)
assert compare_values(0.0,
mol.nuclear_repulsion_energy(ifr=ifr0),
'M1',
atol=1.e-5)
assert compare_values(16.04859029,
mol.nuclear_repulsion_energy(ifr=ifr1),
'M2',
atol=1.e-5)
assert compare(10, mol.nelectrons(), 'D')
assert compare(0, mol.nelectrons(ifr=ifr0), 'M1')
assert compare(10, mol.nelectrons(ifr=ifr1), 'M2')
def test_nuclearrepulsionenergy_nelectrons():
mol = Molecule.from_data("""
0 1
--
O 0.75119 -0.61395 0.00271
H 1.70471 -0.34686 0.00009
--
1 1
N -2.77793 0.00179 -0.00054
H -2.10136 0.51768 0.60424
H -3.45559 -0.51904 0.60067
H -2.26004 -0.67356 -0.60592
H -3.29652 0.68076 -0.60124
units ang
""")
assert compare_values(34.60370459,
mol.nuclear_repulsion_energy(),
"D",
atol=1.0e-5)
assert compare_values(4.275210518,
mol.nuclear_repulsion_energy(ifr=0),
"M1",
atol=1.0e-5)
assert compare_values(16.04859029,
mol.nuclear_repulsion_energy(ifr=1),
"M2",
atol=1.0e-5)
assert compare(20, mol.nelectrons(), "D")
assert compare(10, mol.nelectrons(ifr=0), "M1")
assert compare(10, mol.nelectrons(ifr=1), "M2")
mol = mol.get_fragment([1], 0, group_fragments=False)
# Notice the 0th/1st fragments change if default group_fragments=True.
ifr0 = 0
ifr1 = 1
assert compare_values(16.04859029,
mol.nuclear_repulsion_energy(),
"D",
atol=1.0e-5)
assert compare_values(0.0,
mol.nuclear_repulsion_energy(ifr=ifr0),
"M1",
atol=1.0e-5)
assert compare_values(16.04859029,
mol.nuclear_repulsion_energy(ifr=ifr1),
"M2",
atol=1.0e-5)
assert compare(10, mol.nelectrons(), "D")
assert compare(0, mol.nelectrons(ifr=ifr0), "M1")
assert compare(10, mol.nelectrons(ifr=ifr1), "M2")
def test_center_supercell():
"""Checks the routine to read the supercell XYZ file and create
Numpy arrays from it containing the center of the supercell, its
coordinates and elements."""
args = [
'', '-i', 'crystalatte/data/cif/Ammonia.cif', '-o', 'sc.xyz', '-b',
'1', '1', '1', '-r'
]
crystalatte.cif_main(args)
# Execute the main function of crystalatte and retrieve the N-mers dictionary.
scell_geom_max_coords, scell_geom, scell_elem = crystalatte.center_supercell(
"sc.xyz", 2)
scgmc = np.array([4.84761994, 4.84761994, 4.84761994])
sce = np.array([
'N', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H'
])
l_scg = [[-0.91910799, 3.92851196, 3.16646478],
[3.92851196, 3.16646478, -0.91910799],
[3.16646478, -0.91910799, 3.92851196],
[-1.68115516, -1.68115516, -1.68115516],
[2.3947252, 3.71327782, 0.],
[-1.46592103, 4.84761994, 4.70025154],
[-2.45289475, 3.38169892,
2.24735679], [0., 2.3947252, 3.71327782],
[4.84761994, 4.70025154, -1.46592103],
[3.38169892, 2.24735679, -2.45289475],
[2.24735679, -2.45289475,
3.38169892], [3.71327782, 0., 2.3947252],
[4.70025154, -1.46592103, 4.84761994],
[-2.60026315, -0.1473684, -1.13434212],
[-1.13434212, -2.60026315, -0.1473684],
[-0.1473684, -1.13434212, -2.60026315]]
scg = np.array(l_scg)
assert compare_values(scgmc, scell_geom_max_coords)
assert compare_values(scg, scell_geom)
assert compare(sce, scell_elem)
# Clean-up generated test files
subprocess.call(["rm", "sc.xyz"])
def test_nbody_number(driver, bsse_type, return_total_data, nbody_number,
return_result, stdoutkey):
eneyne = psi4.geometry("""
C 0.000000 -0.667578 -2.124659
C 0.000000 0.667578 -2.124659
H 0.923621 -1.232253 -2.126185
H -0.923621 -1.232253 -2.126185
H -0.923621 1.232253 -2.126185
H 0.923621 1.232253 -2.126185
--
C 0.000000 0.000000 2.900503
C 0.000000 0.000000 1.693240
H 0.000000 0.000000 0.627352
H 0.000000 0.000000 3.963929
""")
atin = {
"driver": driver,
"model": {
"method": "mp2",
"basis": "cc-pvdz",
},
"molecule": eneyne.to_schema(dtype=2),
"keywords": {
"function_kwargs": {
"bsse_type": bsse_type,
"return_total_data": return_total_data,
},
},
}
ret = psi4.schema_wrapper.run_qcschema(atin)
assert compare_values(return_result,
ret.return_result,
atol=1.e-6,
label="manybody")
assert compare(nbody_number,
ret.extras["qcvars"]["NBODY NUMBER"],
label="nbody number")
assert re.search(
_stdouts[stdoutkey], ret.stdout,
re.MULTILINE), f"N-Body pattern not found: {_stdouts[stdoutkey]}"
def test_cle_read_cif():
"""Checks that the read CIF function can take a CIF and produce a
correct dictionary containing the unit cell structural data for an
ammonia crystal."""
ref = {
'_cell_length_a':
5.1305,
'_cell_length_b':
5.1305,
'_cell_length_c':
5.1305,
'_cell_angle_alpha':
90.0,
'_cell_angle_beta':
90.0,
'_cell_angle_gamma':
90.0,
'_cell_volume':
135.05,
'_symmetry_equiv_pos_as_xyz': ['x,y,z'],
'_atom_site_label': [
'N', 'N', 'N', 'N', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H', 'H',
'H', 'H', 'H'
],
'_atom_site_fract_x': [
0.2107, 0.7107, 0.7893, 0.2893, 0.3689, 0.2671, 0.1159, 0.8689,
0.7671, 0.6159, 0.7329, 0.8841, 0.3841, 0.1311, 0.2329, 0.6311
],
'_atom_site_fract_y': [
0.2107, 0.2893, 0.7107, 0.7893, 0.2671, 0.1159, 0.3689, 0.2329,
0.3841, 0.1311, 0.6159, 0.8689, 0.6311, 0.7329, 0.8841, 0.7671
],
'_atom_site_fract_z': [
0.2107, 0.7893, 0.2893, 0.7107, 0.1159, 0.3689, 0.2671, 0.8841,
0.6311, 0.7329, 0.1311, 0.2329, 0.7671, 0.6159, 0.8689, 0.3841
]
}
data = crystalatte.read_cif("crystalatte/data/cif/Ammonia.cif")
assert compare(ref, data)
def test_3():
sys = qcel.molparse.from_string(seneyne)['qm']
resinp = {
'schema_name': 'qcschema_input',
'schema_version': 1,
'molecule': qcel.molparse.to_schema(sys, dtype=2),
'driver': 'energy',
'model': {
'method': 'b3lyp',
},
'keywords': {
'level_hint': 'd3bj'
},
}
res = qcng.compute(resinp, 'dftd3', raise_error=True)
res = res.dict()
#res = dftd3.run_dftd3_from_arrays(molrec=sys, name_hint='b3lyp', level_hint='d3bj')
assert compare('B3LYP-D3(BJ)', _compute_key(res['extras']['info']), 'key')
def test_dftd3__from_arrays(inp, expected):
res = dftd3.from_arrays(**inp[0])
assert compare_recursive(expected, res, atol=1.e-4)
assert compare(inp[1], _compute_key(res), 'key')
res = dftd3.from_arrays(name_hint=res['fctldash'], level_hint=res['dashlevel'], param_tweaks=res['dashparams'])
assert compare_recursive(expected, res, tnm() + ' idempotent', atol=1.e-4)
