def create_input(chemical_symbol: str, exchange_correlation_code: str,
calculation_code: str, maximum_iterations: int, filename: str,
quiet: bool):
"""
Create the input file for the run-atomic command.
Requires:
CHEMICAL_SYMBOL: Chemical symbol of the atom (H, He, Na, Li...). Check the list
of available atoms in the docs
Returns:
INP: The input file for run-atomic command
"""
welcome_message("minushalf")
if quiet:
logger.remove()
logger.add(sys.stdout, level="ERROR")
input_file = InputFile.minimum_setup(chemical_symbol.capitalize(),
exchange_correlation_code,
maximum_iterations, calculation_code)
logger.info("Creating INP file")
input_file.to_file(filename)
end_message()
def _generate_atom_potential(
self,
base_path: str,
symbol: str,
) -> None:
"""
Make a dir with the atoms name,generate
the input file and run the atomic program
Args:
symbol (str): Atom symbol
base_path (str): Path to mkpotcar{symbol}
"""
folder_path = os.path.join(base_path, "pseudopotential")
if os.path.exists(folder_path):
shutil.rmtree(folder_path)
os.mkdir(folder_path)
input_file = InputFile.minimum_setup(
symbol,
self.exchange_correlation_type,
self.max_iterations,
self.calculation_code,
)
input_file.to_file(os.path.join(folder_path, "INP"))
process = Popen(['minushalf', 'run-atomic', "--quiet"],
stdout=PIPE,
stderr=PIPE,
cwd=folder_path)
_, stderr = process.communicate()
if stderr:
raise Exception("Call to atomic program failed")
def test_chemical_symbol():
"""
Test if the chemical symbol of the predetermined
will raises exception in the class construction.
"""
for element in PeriodicTable:
InputFile("pb", "ae", element.value, "", 1, 1, [])
def test_from_file(file_path):
"""
Test from_file path to generate instances
of the InputFile class with an INP text file
"""
for element in ElectronicDistribution:
symbol = str(element)
path = file_path(f"{symbol}/INP_COMMENTED")
inp_from_file = InputFile.from_file(path)
inp_minimum_setup = InputFile.minimum_setup(symbol, 'pb')
from_file_string = "".join(inp_from_file.to_stringlist())
minimum_setup_string = "".join(inp_minimum_setup.to_stringlist())
assert from_file_string == minimum_setup_string
def test_occupation_with_default_params_Yb():
"""
Test occupation command in the p orbital of ytterbium
"""
inp_oxygen = InputFile.minimum_setup("Yb", "pb")
lines = inp_oxygen.to_stringlist()
runner = CliRunner()
with runner.isolated_filesystem():
with open("INP", "w") as file:
file.writelines(lines)
result = runner.invoke(occupation, ["0", "50"])
assert result.exit_code == 0
occupied_file = InputFile.from_file("INP_OCC")
for orbital in occupied_file.valence_orbitals:
if orbital["l"] == 0:
assert np.isclose(orbital["occupation"][0], 1.75) == True
def test_exchange_and_correlation_functional_spin():
"""
Test if the factor of correlation and exchange with
spin factor will raises exception in the class construction.
"""
exchange_correlation_types = [
"cas", "wis", "hls", "gls", "bhs", "pbs", "rps", "rvs", "bls"
]
for type_correlation in exchange_correlation_types:
InputFile(type_correlation, "ae", "Ge", "", 1, 1, [])
def test_exchange_and_correlation_functional_relativistic():
"""
Test if the factor of correlation and exchange with
relativistic factor will raises exception in the class construction.
"""
exchange_correlation_types = [
"car", "wir", "hlr", "glr", "bhr", "pbr", "rpr", "rvr", "blr"
]
for type_correlation in exchange_correlation_types:
InputFile(type_correlation, "ae", "Ge", "", 1, 1, [])
def test_electron_occupation_na():
"""
Test occupation in INP file for Na
"""
inp = InputFile.minimum_setup('Na', 'pb')
inp.electron_occupation(0.5, 0)
for orbital in inp.valence_orbitals:
if orbital["l"] == 0:
assert np.isclose(orbital["occupation"][0], 0.5)
def test_exchange_and_correlation_functional():
"""
Test if the factor of correlation and exchange
will raises exception in the class construction.
"""
exchange_correlation_types = [
"ca", "wi", "hl", "gl", "bh", "pb", "rp", "rv", "bl"
]
for type_correlation in exchange_correlation_types:
InputFile(type_correlation, "ae", "Ge", "", 1, 1, [])
def test_electron_occupation_au():
"""
Test occupation in INP file for Au
"""
inp = InputFile.minimum_setup('Au', 'pb')
inp.electron_occupation(0.1, 0)
inp.electron_occupation(0.4, 2)
for orbital in inp.valence_orbitals:
if orbital["l"] == 0:
assert np.isclose(orbital["occupation"][0], 0.9)
elif orbital["l"] == 2:
assert np.isclose(orbital["occupation"][0], 9.6)
def test_failing_occupation_with_default_params_O():
"""
Test passing invalid secondary quantum number
"""
inp_oxygen = InputFile.minimum_setup("O", "pb")
lines = inp_oxygen.to_stringlist()
runner = CliRunner()
with runner.isolated_filesystem():
with open("INP", "w") as file:
file.writelines(lines)
result = runner.invoke(occupation, ["0,-1", "*,*"])
assert result.exit_code == 1
def test_failing_occupation_with_default_params_Au():
"""
Test wrong occuparion percentual passed to command
"""
inp_oxygen = InputFile.minimum_setup("Au", "pb")
lines = inp_oxygen.to_stringlist()
runner = CliRunner()
with runner.isolated_filesystem():
with open("INP", "w") as file:
file.writelines(lines)
result = runner.invoke(occupation, ["2", "-1"])
assert result.exit_code == 2
def test_failing_occupation_with_default_params_Yb():
"""
Test invalid occupation number for Yb
"""
inp_oxygen = InputFile.minimum_setup("Yb", "pb")
lines = inp_oxygen.to_stringlist()
runner = CliRunner()
with runner.isolated_filesystem():
with open("INP", "w") as file:
file.writelines(lines)
result = runner.invoke(occupation, ["0,3", "50,101"])
assert result.exit_code == 1
def test_electron_occupation_yb():
"""
Test occupation in INP file for Yb
"""
inp = InputFile.minimum_setup('Yb', 'pb')
inp.electron_occupation(0.5, 0)
inp.electron_occupation(0.5, 3)
for orbital in inp.valence_orbitals:
if orbital["l"] == 0:
assert np.isclose(orbital["occupation"][0], 1.5)
elif orbital["l"] == 3:
assert np.isclose(orbital["occupation"][0], 13.5)
def test_electron_occupation_si():
"""
Test occupation in INP file for Si
"""
inp = InputFile.minimum_setup('Si', 'pb')
inp.electron_occupation(0.4, 0)
inp.electron_occupation(0.3, 1)
for orbital in inp.valence_orbitals:
if orbital["l"] == 0:
assert np.isclose(orbital["occupation"][0], 1.6)
elif orbital["l"] == 1:
assert np.isclose(orbital["occupation"][0], 1.7)
def test_electron_occupation_ag():
"""
Test occupation in INP file for Ag
"""
inp = InputFile.minimum_setup('Ag', 'pb')
inp.electron_occupation(0.5, 2)
inp.electron_occupation(0.2, 0)
for orbital in inp.valence_orbitals:
if orbital["l"] == 2:
assert np.isclose(orbital["occupation"][0], 9.5)
elif orbital["l"] == 0:
assert np.isclose(orbital["occupation"][0], 0.8)
def test_minimum_setup(file_path):
"""
Test minimum setup function to
generate INP files with the elements
symbol and the functional of exchange and exchange
correlation
"""
for element in ElectronicDistribution:
symbol = str(element)
path = file_path(f"{symbol}/INP")
inp = InputFile.minimum_setup(symbol, 'pb')
with open(path, "r") as file:
assert file.read() == "".join(inp.to_stringlist())
def test_atomic_with_all_elements():
"""
Test if the atomic run produce the correct output for
elements in the periodic table
"""
runner = CliRunner()
for element in ElectronicDistribution:
inp = InputFile.minimum_setup(str(element), "pb")
lines = inp.to_stringlist()
with runner.isolated_filesystem():
with open("INP", "w") as file:
file.writelines(lines)
result = runner.invoke(run_atomic, [])
assert result.exit_code == 0
assert os.path.exists("VTOTAL0") == True
assert os.path.exists("VTOTAL.ae") == True
assert os.path.exists("VTOTAL2") == True
assert os.path.exists("VTOTAL3") == True
def test_pass_wrong_exchange_functional():
"""
Pass wrong correlation and exchange functional and
expect to fail
"""
InputFile('sd', 'ae', 'Ge', "", 1, 1, [])
def occupation(orbital_quantum_number: str, occupation_percentage: str,
quiet: bool):
"""
Perform fractional occupation on the atom and generate the potential for this occupation.
The occupation can subtract any fraction of the electron between 0 and 0.5, half occupation is the default.
Requires:
ORBITAL_QUANTUM_NUMBER: A string that defines the orbital(s) in which the occupation will be made,
it can assume four values: (0: s | 1: p | 2: d | 3: f). if going to modify multiple orbitals,
pass a string with numbers separated by commas : ("0,1,2,3").
OCCUPATION_PERCENTAGE: A string that defines percentual of half an electron to be used in the occupation.
The default is 100%, which states for 0.5e. For multiple occupations in different orbitals, pass a string
separated by commas ("100,50,40,100"). For simplicity, to avoid the excessive repetition of the number
100, just replace the number with * ("*,30,*"). If this argument is not used, the occupation of
half an electron will be made for all orbitals assed as arguments.
INP: Input file of the run-atomic command.
Returns:
INP_OCC : Input file modified for fractional occupation.
INP.ae: A copy of the input file for the calculation.
VTOTAL_OCC: Contains the atom potential for fractional occupation.
OUT: Contains detailed information about the run.
AECHARGE: Contains in four columns values of r, the “up” and “down” parts of the total
charge density, and the total core charge density (the charges multiplied by 4πr 2 ).
CHARGE: is exactly identical to AECHARGE and is generated for backwards compatibility.
RHO: Like CHARGE, but without the 4πr 2 factor
AEWFNR0...AEWFNR3: All-electron valence wavefunctions as function of radius, for s, p, d,
and f valence orbitals (0, 1, 2, 3, respectively — some channels might not be available).
They include a factor of r, the s orbitals also going to zero at the origin.
"""
welcome_message("minushalf")
if quiet:
logger.remove()
logger.add(sys.stdout, level="ERROR")
input_file = InputFile.from_file()
logger.info("Adding minus one half electron correction on INP")
try:
quantum_numbers = np.array(orbital_quantum_number.split(","),
dtype=int)
except ValueError as wrong_input:
raise ValueError(
"Invalid value for secondary quantum number") from wrong_input
for quantum_number in quantum_numbers:
if quantum_number < 0 or quantum_number > 3:
raise ValueError("Invalid value for secondary quantum number")
percentuals = np.ones(len(quantum_numbers)) * 100
for index, percentual in enumerate(occupation_percentage.split(",")):
if percentual != "*":
if float(percentual) < 0 or float(percentual) > 100:
raise ValueError("Invalid value for occupation percentual")
percentuals[index] = float(percentual)
for quantum_number, percentual in zip(quantum_numbers, percentuals):
input_file.electron_occupation(0.5 * (percentual / 100),
quantum_number)
os.rename('INP', 'INP.ae')
input_file.to_file()
logger.info("Run atomic program")
try:
atomic_program.run()
except Exception as program_fail:
raise Exception('Problems in atomic program') from program_fail
logger.info("Atomic program finished execution.")
if not os.path.exists('./VTOTAL1'):
raise FileNotFoundError("Problems in INP file generation")
logger.info("Changing VTOTAL1 to VTOTAL_OCC")
os.rename("VTOTAL1", "VTOTAL_OCC")
logger.info("Changing INP to INP_OCC")
os.rename('INP', 'INP_OCC')
end_message()
def test_pass_wrong_calculation_code():
"""
Pass wrong calculation code and
expect to fail
"""
InputFile('pb', 'ee', 'Ge', "", 1, 1, [])
def test_pass_wrong_chemical_symbol():
"""
Pass wrong chemical symbol and
expect to fail
"""
InputFile('pb', 'ae', 'Ss', "", 1, 1, [])
