def copy_bootstrap(bootstrap_target: Path) -> None:
"""Copy bootstrap code from shiv into the pyz.
:param bootstrap_target: The temporary directory where we are staging pyz contents.
"""
for bootstrap_file in importlib_resources.contents(bootstrap):
if importlib_resources.is_resource(bootstrap, bootstrap_file):
with importlib_resources.path(bootstrap, bootstrap_file) as f:
shutil.copyfile(f.absolute(), bootstrap_target / f.name)
def copy_resources(package, destination):
makedirs(destination, exist_ok=True)
for entry in resources.contents(package):
if not resources.is_resource(package, entry):
continue
with resources.path(package, entry) as resource_path:
shutil.copy2(str(resource_path), destination)
def configure_run(scanner, plate_type, plates, orientation, parse_dates):
config = dict()
config["parse_dates"] = parse_dates
if parse_dates:
config["index_name"] = "time"
else:
config["index_name"] = "source"
if plates is None:
config["plate_names"] = PLATES[scanner]
else:
allowed = frozenset(PLATES[scanner])
for p in plates:
if p not in allowed:
raise ValueError(
"Specified tray '{}' does not exist or only on the other "
"scanner.".format(p))
config["plate_names"] = plates
plate_index = {p: i for i, p in enumerate(PLATES[scanner])}
config["plate_indexes"] = [plate_index[p] for p in config["plate_names"]]
with open_binary(gp_align.data, "plate_specs.json") as file_handle:
plate_specs = json.load(file_handle)
rows, columns = plate_specs["rows_and_columns"][str(plate_type)]
config["rows"] = rows
config["columns"] = columns
LOGGER.debug("Plate type %d has %d rows and %d columns.", plate_type,
rows, columns)
calibration_name_left = "calibration_type_{:d}_left".format(plate_type)
with path(gp_align.data, calibration_name_left + ".png") as file_path:
config["left_image"] = detect_edges(file_path)
calibration_name_right = "calibration_type_{:d}_right".format(plate_type)
with path(gp_align.data, calibration_name_right + ".png") as file_path:
config["right_image"] = detect_edges(file_path)
config["well_names"] = well_names(rows, columns, orientation)
config["plate_size"] = plate_specs["plate_size"]
config["left_positions"] = plate_specs[
"plate_positions"][calibration_name_left]
config["right_positions"] = plate_specs[
"plate_positions"][calibration_name_right]
return config
def setUp(self):
# Find the path to the example.*.whl so we can add it to the front of
# sys.path, where we'll then try to find the metadata thereof.
self.resources = ExitStack()
self.addCleanup(self.resources.close)
wheel = self.resources.enter_context(
path('importlib_metadata.tests.data',
'example-21.12-py3-none-any.whl'))
sys.path.insert(0, str(wheel))
self.resources.callback(sys.path.pop, 0)
def test_global_linear_from_molecule_fmo_h2o_fchk():
# FMO: ip = -E(H**O) & ea = -E(LUMO)
ip, ea, energy = -(
-3.09871604E-01), -2.48704636E-02, -7.645980351270224E+01
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as fname:
molecule = Molecule.from_file(fname)
# check from_molecule
model = GlobalConceptualDFT.from_molecule(molecule, "linear")
check_global_reactivity_linear(model, ip, ea, energy, 10)
# check from_molecule given as a list
model = GlobalConceptualDFT.from_molecule([molecule], "linear")
check_global_reactivity_linear(model, ip, ea, energy, 10)
def test_global_linear_from_molecule_fmo_ch4_wfn():
# FMO: ip = -E(H**O) & ea = -E(LUMO)
ip, ea, energy = -(
-5.43101269E-01), -1.93295185E-01, -4.019868797400735E+01
with path('chemtools.data', 'ch4_uhf_ccpvdz.wfn') as fname:
molecule = Molecule.from_file(fname)
# check from_molecule
model = GlobalConceptualDFT.from_molecule(molecule, "linear")
check_global_reactivity_linear(model, ip, ea, energy, 10)
# check from_molecule given as a list
model = GlobalConceptualDFT.from_molecule([molecule], "linear")
check_global_reactivity_linear(model, ip, ea, energy, 10)
def test_load_nbasis_indep(tmpdir):
# Normal case
mol1 = load_fchk_helper('li2_g09_nbasis_indep.fchk')
assert mol1.mo.coeffs.shape == (38, 37)
# Fake an old g03 fchk file by rewriting one line
with path('iodata.test.data', 'li2_g09_nbasis_indep.fchk') as fnin:
fnout = os.path.join(tmpdir, 'tmpg03.fchk')
with open(fnin) as fin, open(fnout, "w") as fout:
for line in fin:
fout.write(line.replace("independent", "independant"))
mol2 = load_one(fnout)
assert mol2.mo.coeffs.shape == (38, 37)
def test_get_dict_population_raises():
# check molecule
assert_raises(ValueError, get_dict_population, "gibberish", "RMF", "hi")
# check number of molecules
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as file1:
with path('chemtools.data', 'h2o_q+1_ub3lyp_ccpvtz.fchk') as file2:
molecule = [
Molecule.from_file(file1),
Molecule.from_file(file2),
]
assert_raises(ValueError, get_dict_population, molecule, "RMF", "esp")
# check condensing approach
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as fname:
molecule = Molecule.from_file(fname)
assert_raises(ValueError, get_dict_population, molecule, "fm", "h")
assert_raises(ValueError, get_dict_population, molecule, "rm", "hi")
assert_raises(ValueError, get_dict_population, molecule, "gibberish",
"esp")
# check scheme
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as file1:
with path('chemtools.data', 'h2o_q+1_ub3lyp_ccpvtz.fchk') as file2:
with path('chemtools.data', 'h2o_q-1_ub3lyp_ccpvtz.fchk') as file3:
molecule = [
Molecule.from_file(file1),
Molecule.from_file(file2),
Molecule.from_file(file3),
]
assert_raises(ValueError, get_dict_population, molecule, "rmf",
"gibberish")
def test_kinetic_h2o_nuclei():
# test against multiwfn 3.6 dev src
with path('chemtools.data', 'data_multiwfn36_fchk_h2o_q+0_ub3lyp_ccpvtz.npz') as fname:
data = np.load(str(fname))
tool = KED(data['nuc_dens'], data['nuc_grad'], data['nuc_lap'], data['nuc_ked_pd'])
# check attributes
assert_allclose(tool.density, data['nuc_dens'], rtol=1.e-6, atol=0.)
assert_allclose(tool.gradient, data['nuc_grad'], rtol=1.e-6, atol=0.)
assert_allclose(tool.laplacian, data['nuc_lap'], rtol=1.e-6, atol=0.)
# check ked at the position of nuclei
assert_allclose(tool.ked_positive_definite, data['nuc_ked_pd'], rtol=1.e-5, atol=0.)
assert_allclose(tool.ked_hamiltonian, data['nuc_ked_ham'], rtol=1.e-5, atol=0.)
assert_allclose(tool.ked_general(alpha=0.), data['nuc_ked_ham'], rtol=1.e-5, atol=0.)
def test_one_complete_opt_loop(self):
opt = self.setup_opt()
opt.calculate_trust_step()
new_p = opt.next_step_structure()
with path("saddle.optimizer.test.data", "new_step_water.fchk") as fchk_file:
result = opt.verify_new_point(new_p, debug_fchk=fchk_file)
assert result is True
opt.add_new_point(new_p)
opt.update_trust_radius()
# hessian update and modify
opt.update_hessian()
opt.modify_hessian()
opt.calculate_trust_step()
ref_step = -np.dot(np.linalg.pinv(opt.new.v_hessian), opt.new.v_gradient)
assert np.allclose(ref_step, opt.new.step)
opt.calculate_trust_step()
new_point = opt.next_step_structure()
with path("saddle.optimizer.test.data", "final_water.fchk") as fchk_file:
opt.verify_new_point(new_point, debug_fchk=fchk_file)
opt.add_new_point(new_point)
assert opt.check_converge() is True
def _check_convert_many(myconvert, tmpdir):
outfn = os.path.join(tmpdir, 'tmp.xyz')
with path('iodata.test.data', 'peroxide_relaxed_scan.fchk') as infn:
myconvert(infn, outfn)
trj = list(load_many(outfn))
assert len(trj) == 13
for iodata in trj:
assert iodata.natom == 4
assert_equal(iodata.atnums, [8, 8, 1, 1])
assert_allclose(trj[1].atcoords[3],
[-1.85942837, -1.70565735, 0.0], atol=1e-5)
assert_allclose(trj[5].atcoords[0],
[0.0, 1.32466211, 0.0], atol=1e-5)
def test_qcschema_input(filename, explicit_basis, lot, obasis_name, run_type, geometry):
with path('iodata.test.data', filename) as qcschema_input:
try:
mol = load_one(str(qcschema_input))
assert mol.lot == lot
if obasis_name:
assert mol.obasis_name == obasis_name
if run_type:
assert mol.run_type == run_type
np.testing.assert_allclose(mol.atcoords, geometry)
# This will change if QCSchema Basis gets supported
except NotImplementedError:
assert explicit_basis
def test_load_many(case):
with path('iodata.test.data', f"water_{case}.pdb") as fn_pdb:
mols = list(load_many(str(fn_pdb)))
assert len(mols) == 5
for mol in mols:
assert_equal(mol.atnums, [8, 1, 1])
assert mol.atcoords.shape == (3, 3)
assert mol.extra.get('chainids') is None
assert_allclose(mol.extra.get('occupancies'), np.ones(3))
assert_allclose(mol.extra.get('bfactors'), np.zeros(3))
assert_allclose(mols[0].atcoords[2] / angstrom, [2.864, 0.114, 3.364])
assert_allclose(mols[2].atcoords[0] / angstrom, [-0.233, -0.790, -3.248])
assert_allclose(mols[-1].atcoords[1] / angstrom, [-2.123, -3.355, -3.354])
def test_input_gaussian_from_xyz(tmpdir):
# load geometry from xyz file & add level of theory & basis set
with path('iodata.test.data', 'water_number.xyz') as fn:
mol = load_one(fn)
mol.nelec = 10
mol.lot = 'ub3lyp'
mol.obasis_name = '6-31g*'
# write input in a temporary folder using the user-template
fname = os.path.join(tmpdir, 'input_from_xyz.com')
template = """\
%chk=gaussian.chk
%mem=3500MB
%nprocs=4
#p {lot}/{obasis_name} opt scf(tight,xqc,fermi) integral(grid=ultrafine) {extra_cmd}
{title} {lot}/{obasis_name} opt-force
0 1
{geometry}
--Link1--
%chk=gaussian.chk
%mem=3500MB
%nprocs=4
#p {lot}/{obasis_name} force guess=read geom=allcheck integral(grid=ultrafine) output=wfn
gaussian.wfn
"""
write_input(mol,
fname,
fmt='gaussian',
template=template,
extra_cmd="nosymmetry")
# compare saved input to expected input
with path('iodata.test.data',
'input_gaussian_h2o_opt_ub3lyp.txt') as fname_expected:
check_load_input_and_compare(fname, fname_expected)
def test_select_key_ic(self):
with path("saddle.test.data", "water.xyz") as mol_path:
mol = Utils.load_file(mol_path)
mol_1 = ReducedInternal(mol.coordinates, mol.numbers, 0, 1)
mol_1.add_bond(1, 0)
mol_1.add_bond(1, 2)
mol_1.add_angle(0, 1, 2)
mol_1.select_key_ic(0)
assert mol_1.key_ic_number == 1
mol_1.select_key_ic(2)
assert mol_1.key_ic_number == 1
mol_1.select_key_ic(0, 1, 2)
assert mol_1.key_ic_number == 3
def get_prevent_sync_pattern(prevent_sync_pattern_path: Optional[Path] = None) -> Pattern:
pattern = None
# Get the pattern from the path defined in the core config
if prevent_sync_pattern_path is not None:
pattern = _get_prevent_sync_pattern(prevent_sync_pattern_path)
# Default to the pattern from the ignore file in the core resources
if pattern is None:
with importlib_resources.path(core_resources, "default_pattern.ignore") as path:
pattern = _get_prevent_sync_pattern(path)
# As a last resort use the failsafe
if pattern is None:
return FAILSAFE_PATTERN_FILTER
return pattern
def test_scipy_opt_tfm(self):
with path("saddle.test.data", "h2o2.xyz") as mol_path:
mol = Internal.from_file(mol_path)
mol.auto_select_ic()
target_ic = mol.ic_values
target_ic[0] = 2
target_ic[3] = 2
target_ic[5] = 2
mol.set_target_ic(target_ic)
mol.converge_to_target_ic()
np.allclose(mol.ic_values[0], 2, atol=1e-4)
np.allclose(mol.ic_values[3], 2, atol=1e-4)
np.allclose(mol.ic_values[5], 2, atol=1e-4)
def test_condense_from_file_fd_rmf_esp_h2o_fchk():
# expected populations of H2O from fchk file
expected_m = np.array([8, 1, 1]) - np.array(
[4.14233893E-02, 4.79288419E-01, 4.79288192E-01])
expected_0 = np.array([8, 1, 1]) - np.array(
[-7.00779373E-01, 3.50389629E-01, 3.50389744E-01])
expected_p = np.array([8, 1, 1]) - np.array(
[-5.81613550E-01, -2.09193820E-01, -2.09192630E-01])
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as file1:
with path('chemtools.data', 'h2o_q-1_ub3lyp_ccpvtz.fchk') as file2:
with path('chemtools.data', 'h2o_q+1_ub3lyp_ccpvtz.fchk') as file3:
fname = [file1, file2, file3]
# check from_file linear
model1 = CondensedConceptualDFT.from_file(
fname, "linear", "RMF", "esp")
model2 = CondensedConceptualDFT.from_file(
fname, "quadratic", "RMF", "esp")
check_condensed_reactivity(model1, "linear", expected_0, expected_p,
expected_m, 10, 0.572546)
# check from_file quadratic
check_condensed_reactivity(model2, "quadratic", expected_0, expected_p,
expected_m, 10, 0.572546)
def sites():
g.curr = 'sites'
with path('resources', 'db.sqlite') as db:
con = sqlite3.connect(str(db))
con.row_factory = sqlite3.Row
cur = con.execute('''
SELECT slug, title, ssl, link, source, blurb
FROM sites
WHERE display=1
ORDER BY sort
''')
folios = cur.fetchall()
return render_template('sites.j2', folios=folios)
def test_condense_from_file_fd_rmf_npa_h2o_fchk():
# expected populations of H2O from fchk file
expected_m = np.array([8, 1, 1]) - np.array(
[-3.64452391E-02, 5.18222784E-01, 5.18222455E-01])
expected_0 = np.array([8, 1, 1]) - np.array(
[-9.00876494E-01, 4.50438267E-01, 4.50438227E-01])
expected_p = np.array([8, 1, 1]) - np.array(
[-1.11332869E+00, 5.66635486E-02, 5.66651430E-02])
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as file1:
with path('chemtools.data', 'h2o_q-1_ub3lyp_ccpvtz.fchk') as file2:
with path('chemtools.data', 'h2o_q+1_ub3lyp_ccpvtz.fchk') as file3:
fname = [file1, file2, file3]
# check from_file linear
model1 = CondensedConceptualDFT.from_file(
fname, "linear", "RMF", "npa")
model2 = CondensedConceptualDFT.from_file(
fname, "quadratic", "RMF", "npa")
check_condensed_reactivity(model1, "linear", expected_0, expected_p,
expected_m, 10, 0.572546)
# check from_file quadratic
check_condensed_reactivity(model2, "quadratic", expected_0, expected_p,
expected_m, 10, 0.572546)
def to_html(data, template_filename, fp):
# Template with Jinja2
with _resources.path("crawler_book_info", "templates") as _path:
template_path = str(_path)
loader = FileSystemLoader(searchpath=template_path)
env = Environment(loader=loader)
template = env.get_template(template_filename)
# Mapping the parser data to template.
result = template.render(**data)
# Write to HTML file.
fp.write(pangu.spacing_text(result))
def test_mini_dihed(self):
with path("saddle.test.data", "methanol.xyz") as mol_path:
mol = Internal.from_file(mol_path)
mol._auto_select_cov_bond()
mol._auto_select_h_bond()
mol._auto_select_fragment_bond()
mol._auto_select_angle()
# start real parts
ref = len(mol.ic)
mol._auto_select_minimum_dihed_normal()
assert len(mol.ic) - ref == 1
with path("saddle.test.data", "ethane.xyz") as mol2_path:
mol2 = Internal.from_file(mol2_path)
mol2._auto_select_cov_bond()
mol2._auto_select_h_bond()
mol2._auto_select_fragment_bond()
mol2._auto_select_angle()
# start real parts
ref = len(mol2.ic)
mol2._auto_select_minimum_dihed_normal()
assert len(mol2.ic) - ref == 1
def test_find_pluggable_components_by_plugin_name(self):
with ExitStack() as resources:
testing_path = resources.enter_context(
path('mailman.plugins.testing', ''))
resources.enter_context(hack_syspath(0, str(testing_path)))
resources.enter_context(
configuration(
'plugin.example', **{
'class': 'example.hooks.ExamplePlugin',
'enabled': 'yes',
}))
components = list(find_pluggable_components('rules', IRule))
self.assertIn('example-rule', {rule.name for rule in components})
def test_new_dihed_converge(self):
with path("saddle.test.data", "h2o2.xyz") as mol_path:
mol = Utils.load_file(mol_path)
mol = Utils.load_file(mol_path)
h2o2 = Internal(mol.coordinates, mol.numbers, 0, 1)
h2o2.auto_select_ic(dihed_special=True)
assert len(h2o2.ic) == 7
# print(h2o2.ic_values)
target_ic = [2.4, 1.8, 1.8, 1.6, 1.6, 0.8, 0.6]
h2o2.set_target_ic(target_ic)
h2o2.converge_to_target_ic()
# print(h2o2.ic_values)
assert_allclose(h2o2.ic_values, target_ic, atol=1e-2)
def parsec_drive_icon_context(letter):
# Winreg is not available for some reasons
if platform.system() != "Windows" or not try_winreg():
yield
return
# Safe context for removing the key after usage
with importlib_resources.path(resources, DRIVE_ICON_NAME) as drive_icon_path:
set_parsec_drive_icon(letter, drive_icon_path)
try:
yield
finally:
del_parsec_drive_icon(letter)
def test_lol_h2o_nuclei():
# test against multiwfn 3.6 dev src
with path('chemtools.data', 'data_multiwfn36_fchk_h2o_q+0_ub3lyp_ccpvtz.npz') as fname:
data = np.load(str(fname))
lol = LOL(data['nuc_dens'], data['nuc_grad'], data['nuc_ked_pd'])
assert_allclose(lol.value, data['nuc_lol'], rtol=1.e-6, atol=1.e-6)
# check raises
dens, grad, ked = data['nuc_dens'], data['nuc_grad'], data['nuc_ked_pd']
assert_raises(ValueError, LOL, dens, grad, ked, trans_k=-1)
assert_raises(ValueError, LOL, dens, grad, ked, trans_a=2, trans_k=-1)
assert_raises(ValueError, LOL, dens, grad, ked, trans_k=0)
assert_raises(ValueError, LOL, dens, grad, ked, trans_a=0)
assert_raises(ValueError, LOL, dens, grad, ked, trans='rational')
def test_condense_from_file_fd_rmf_mulliken_h2o_fchk():
# expected populations of H2O from fchk file
expected_m = np.array([8, 1, 1]) - np.array(
[3.49417097E-01, 3.25291762E-01, 3.25291141E-01])
expected_0 = np.array([8, 1, 1]) - np.array(
[-4.32227787E-01, 2.16114060E-01, 2.16113727E-01])
expected_p = np.array([8, 1, 1]) - np.array(
[-2.64833827E-01, -3.67583325E-01, -3.67582849E-01])
with path('chemtools.data', 'h2o_q+0_ub3lyp_ccpvtz.fchk') as file1:
with path('chemtools.data', 'h2o_q-1_ub3lyp_ccpvtz.fchk') as file2:
with path('chemtools.data', 'h2o_q+1_ub3lyp_ccpvtz.fchk') as file3:
fname = [file1, file2, file3]
model1 = CondensedConceptualDFT.from_file(
fname, "linear", "RMF", "mulliken")
model2 = CondensedConceptualDFT.from_file(
fname, "quadratic", "RMF", "mulliken")
# check from_file linear
check_condensed_reactivity(model1, "linear", expected_0, expected_p,
expected_m, 10, 0.572546)
# check from_file quadratic
check_condensed_reactivity(model2, "quadratic", expected_0, expected_p,
expected_m, 10, 0.572546)
def test_load_molden_high_am_orca(case):
# The file tested here is created with ORCA.
# This is a special case because it contains higher angular momenta than
# officially supported by the Molden format. Most virtual orbitals were removed.
with path('iodata.test.data', f'orca_{case}_cc_pvqz_pure.molden') as fn_molden:
with pytest.warns(FileFormatWarning) as record:
mol = load_one(str(fn_molden))
assert len(record) == 1
assert "ORCA" in record[0].message.args[0]
# Check normalization
olp = compute_overlap(mol.obasis, mol.atcoords)
assert mol.mo.kind == "restricted"
check_orthonormal(mol.mo.coeffs, olp)
def test_load_dump_many_consistency(tmpdir):
with path('iodata.test.data', 'caffeine.mol2') as fn_mol2:
mols0 = list(load_many(str(fn_mol2)))
# write mol2 file in a temporary folder & then read it
fn_tmp = os.path.join(tmpdir, 'test')
dump_many(mols0, fn_tmp, fmt='mol2')
mols1 = list(load_many(fn_tmp, fmt='mol2'))
assert len(mols0) == len(mols1)
for mol0, mol1 in zip(mols0, mols1):
assert mol0.title == mol1.title
assert_equal(mol0.atnums, mol1.atnums)
assert_allclose(mol0.atcoords, mol1.atcoords, atol=1.e-5)
assert_equal(mol0.bonds, mol1.bonds)
def test_analyze_nci_assert_errors():
with path('chemtools.data', 'h2o_dimer_pbe_sto3g.fchk') as file_path:
mol = Molecule.from_file(file_path)
cube = UniformGrid.from_file(file_path, spacing=2., extension=0.0)
dens = np.array([
2.10160232e-04, 1.11307672e-05, 3.01244062e-04, 2.31768360e-05,
6.56282686e-03, 2.62815892e-04, 2.46559574e-02, 1.82760928e-03,
1.89299475e-02, 1.39689069e-03, 1.10257641e+00, 3.63942662e-02,
8.01150391e-03, 2.79542971e-04, 1.98278511e-02, 1.89336116e-03
])
rdg = np.array([
6.434055294420, 19.330749118092, 5.927230664196, 13.593077700571,
2.411123457672, 5.203993648485, 1.482717816902, 3.136335572700,
1.779261001623, 3.395839461280, 0.226436405120, 0.912678557191,
2.223911275208, 4.990189542067, 1.676113282597, 3.171756800841
])
assert_raises(ValueError, NCI, np.array([0.]), rdg, cube)
assert_raises(ValueError, NCI, dens, np.array([0.]), cube)
assert_raises(ValueError, NCI, dens, rdg, cube, hessian=np.array([0.]))
assert_raises(ValueError, NCI.from_file, file_path, grid=1)
desp = NCI(dens, rdg, cube)
assert desp.signed_density is None
assert desp.eigvalues is None
with tmpdir(
'chemtools.analysis.test.test_base.test_analyze_nci_assert_errors'
) as dn:
test = '%s/%s' % (dn, 'test')
desp.generate_scripts(test)
test = '%s/%s' % (dn, 'test-dens.cube')
assert os.path.isfile(test) and os.access(test, os.R_OK)
test = '%s/%s' % (dn, 'test-grad.cube')
assert os.path.isfile(test) and os.access(test, os.R_OK)
test = '%s/%s' % (dn, 'test.vmd')
assert os.path.isfile(test) and os.access(test, os.R_OK)
desp = NCI.from_molecule(mol)
assert desp.signed_density.shape == desp._density.shape
desp = NCI.from_file(file_path, grid=cube)
with tmpdir(
'chemtools.analysis.test.test_base.test_analyze_nci_assert_errors'
) as dn:
test = '%s/%s' % (dn, 'test.png')
desp.generate_plot(test)
assert os.path.isfile(test) and os.access(test, os.R_OK)
def from_preset(
cls,
rgrid: OneDGrid = None,
*,
atnum: int,
preset: str,
center: np.ndarray = None,
rotate: int = 0,
):
"""High level api to construct an atomic grid with preset arguments.
Examples
--------
# construct an atomic grid for H with fine grid setting
>>> atgrid = AtomGrid.from_preset(rgrid, atnum=1, preset="fine")
Parameters
----------
rgrid : OneDGrid, optional
The (1-dimensional) radial grid representing the radius of spherical grids.
atnum : int, keyword-only argument
The atomic number specifying the predefined grid.
preset : str, keyword-only argument
The name of predefined grid specifying the radial sectors and their corresponding
number of Lebedev grid points. Supported preset options include:
'coarse', 'medium', 'fine', 'veryfine', 'ultrafine', and 'insane'.
center : ndarray(3,), optional, keyword-only argument
Cartesian coordinates of the grid center. If `None`, the origin is used.
rotate : int, optional
Integer used as a seed for generating random rotation matrices to rotate the Lebedev
spherical grids at each radial grid point. If the integer is zero, then no rotate
is used.
"""
if rgrid is None:
# TODO: generate a default rgrid, currently raise an error instead
raise ValueError("A default OneDGrid will be generated")
center = (np.zeros(3, dtype=float)
if center is None else np.asarray(center, dtype=float))
cls._input_type_check(rgrid, center)
# load radial points and
with path("grid.data.prune_grid",
f"prune_grid_{preset}.npz") as npz_file:
data = np.load(npz_file)
# load predefined_radial sectors and num_of_points in each sectors
rad = data[f"{atnum}_rad"]
npt = data[f"{atnum}_npt"]
degs = AngularGrid.convert_lebedev_sizes_to_degrees(npt)
rad_degs = AtomGrid._find_l_for_rad_list(rgrid.points, rad, degs)
return cls(rgrid, degrees=rad_degs, center=center, rotate=rotate)
def test_local_conceptual_raises():
# check invalid densities
values = {
1.0: np.array([0.0, 0.5]),
2.0: np.array([1.0]),
3.0: np.array([[2.0]])
}
assert_raises(ValueError, LocalConceptualDFT, values)
# check in valid model
values = {
1.0: np.array([0.0, 0.5]),
2.0: np.array([1.0, 1.2]),
3.0: np.array([2.0, 2.2])
}
assert_raises(ValueError, LocalConceptualDFT, values, "rational")
assert_raises(ValueError, LocalConceptualDFT, values, "Rational")
# check in valid points
with path('chemtools.data', 'ch4_uhf_ccpvdz.fchk') as fn:
assert_raises(ValueError, LocalConceptualDFT.from_file, fn, "linear",
np.array([0., 0., 0.]))
assert_raises(ValueError, LocalConceptualDFT.from_file, fn, "linear",
np.array([[0., 0.]]))
assert_raises(ValueError, LocalConceptualDFT.from_file, fn,
"quadratic", np.array([[0., 0.]]))
# check molecule file inconsistency
points = np.array([[0., 0., 0.]])
with path('chemtools.data', 'ch4_uhf_ccpvdz.fchk') as file1:
with path('chemtools.data', 'o2_uhf.fchk') as file2:
fns = [file1, file2]
assert_raises(ValueError, LocalConceptualDFT.from_file, fns,
"linear", points)
assert_raises(ValueError, LocalConceptualDFT.from_file, fns,
"quadratic", points)
with path('chemtools.data', 'ch4_uhf_ccpvdz.fchk') as fn:
assert_raises(ValueError, LocalConceptualDFT.from_file, [fn, fn],
"linear", points)
assert_raises(ValueError, LocalConceptualDFT.from_file, [fn, fn],
"quadratic", points)
def test_mulliken_populations_newbasis():
"""Test orbstools.partition.OrbitalPartitionTools.mulliken_populations with a new basis."""
# pylint: disable=C0103
with path("chemtools.data", "naclo4_coeff_ab_mo.npy") as fname:
coeff_ab_mo = np.load(str(fname))
with path("chemtools.data", "naclo4_olp_ab_ab.npy") as fname:
olp_ab_ab = np.load(str(fname))
with path("chemtools.data", "naclo4_occupations.npy") as fname:
occupations = np.load(str(fname))
with path("chemtools.data", "naclo4_ab_atom_indices.npy") as fname:
ab_atom_indices = np.load(str(fname))
orbpart = OrbitalPartitionTools(coeff_ab_mo, occupations, olp_ab_ab, 6,
ab_atom_indices)
assert np.allclose(
orbpart.transform_orbitals(np.identity(124),
ab_atom_indices).mulliken_populations(),
orbpart.mulliken_populations(),
)
coeff_ab_rand = np.linalg.svd(np.random.rand(124, 124))[0].T
rand_atom_indices = (np.random.rand(124) * 6 // 1).astype(int)
# normalize
olp_rand_rand = coeff_ab_rand.T.dot(olp_ab_ab).dot(coeff_ab_rand)
coeff_ab_rand *= np.diag(olp_rand_rand)**(-0.5)
olp_rand_rand = coeff_ab_rand.T.dot(olp_ab_ab).dot(coeff_ab_rand)
coeff_rand_mo = project(olp_rand_rand,
coeff_ab_rand.T.dot(olp_ab_ab).dot(coeff_ab_mo))
orbpart = OrbitalPartitionTools(coeff_ab_mo, occupations, olp_ab_ab, 6,
rand_atom_indices)
assert np.allclose(coeff_ab_rand.dot(coeff_rand_mo), coeff_ab_mo)
assert np.allclose(
orbpart.transform_orbitals(coeff_ab_rand,
rand_atom_indices).mulliken_populations(),
OrbitalPartitionTools(coeff_rand_mo, occupations, olp_rand_rand, 6,
rand_atom_indices).mulliken_populations(),
)
def test_load_one_lih_cation_uhf():
with path('iodata.test.data', 'lih_cation_uhf.wfx') as file_wfx:
mol = load_one(str(file_wfx))
# check number of orbitals and occupation numbers
assert mol.mo.kind == 'unrestricted'
assert mol.mo.norba == 2
assert mol.mo.norbb == 1
assert mol.mo.norb == 3
assert_allclose(mol.mo.occsa, [1.0, 1.0])
assert_allclose(mol.mo.occsb, [1.0])
# check orthonormal mo
olp = compute_overlap(mol.obasis, mol.atcoords)
check_orthonormal(mol.mo.coeffsa, olp, 1e-5)
check_orthonormal(mol.mo.coeffsb, olp, 1e-5)
def test_load_molden_nh3_molpro2012():
# The file tested here is created with MOLPRO2012.
with path('iodata.test.data', 'nh3_molpro2012.molden') as fn_molden:
mol = load_one(str(fn_molden))
# Check normalization
olp = compute_overlap(mol.obasis, mol.atcoords)
check_orthonormal(mol.mo.coeffs, olp)
# Check Mulliken charges.
# Comparison with numbers from the Molden program output.
charges = compute_mulliken_charges(mol)
molden_charges = np.array([0.0381, -0.2742, 0.0121, 0.2242])
assert_allclose(charges, molden_charges, atol=1.e-3)
def load_yaml_resource(package, name):
with resources.path(package, name) as resource_path:
return load_yaml(str(resource_path))
