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# fmt: off
from dataclasses import dataclass
# Note: There could be more than one "calculator" for any given code;
# for example Espresso can work both as GenericFileIOCalculator and
# SocketIOCalculator, or as part of some DFTD3 combination.
#
# Also, DFTD3 is one external code but can be invoked alone (as PureDFTD3)
# as well as together with a DFT code (the main DFTD3 calculator).
#
# The current CodeMetadata object only specifies a single calculator class.
# We should be wary of these invisible "one-to-one" restrictions.
@dataclass
class CodeMetadata:
name: str
longname: str
modulename: str
classname: str
def calculator_class(self):
from importlib import import_module
module = import_module(self.modulename)
cls = getattr(module, self.classname)
return cls
@classmethod
def define_code(cls, name, longname, importpath):
modulename, classname = importpath.rsplit('.', 1)
return cls(name, longname, modulename, classname)
def _description(self):
yield f'Name: {self.longname}'
yield f'Import: {self.modulename}.{self.classname}'
yield f'Type: {self.calculator_type()}'
yield ''
yield from self._config_description()
def description(self, indent=''):
return '\n'.join(indent + line for line in self._description())
def is_legacy_fileio(self):
from ase.calculators.calculator import FileIOCalculator
return issubclass(self.calculator_class(), FileIOCalculator)
def is_generic_fileio(self):
from ase.calculators.genericfileio import CalculatorTemplate
# It is nicer to check for the template class, since it has the name,
# but then calculator_class() should be renamed.
return issubclass(self.calculator_class(), CalculatorTemplate)
def is_calculator_oldbase(self):
from ase.calculators.calculator import Calculator
return issubclass(self.calculator_class(), Calculator)
def is_base_calculator(self):
from ase.calculators.calculator import BaseCalculator
return issubclass(self.calculator_class(), BaseCalculator)
def calculator_type(self):
cls = self.calculator_class()
if self.is_generic_fileio():
return 'GenericFileIOCalculator'
if self.is_legacy_fileio():
return 'FileIOCalculator (legacy)'
if self.is_calculator_oldbase():
return 'Calculator (legacy base class)'
if self.is_base_calculator():
return 'Base calculator'
return f'BAD: Not a proper calculator (superclasses: {cls.__mro__})'
def profile(self):
from ase.calculators.calculator import FileIOCalculator
from ase.calculators.genericfileio import CalculatorTemplate
from ase.config import cfg
cls = self.calculator_class()
if issubclass(cls, CalculatorTemplate):
return cls().load_profile(cfg)
elif hasattr(cls, 'fileio_rules'):
assert issubclass(cls, FileIOCalculator)
return cls.load_argv_profile(cfg, self.name)
else:
raise NotImplementedError('profile() not implemented')
def _config_description(self):
from ase.calculators.genericfileio import BadConfiguration
from ase.config import cfg
parser = cfg.parser
if self.name not in parser:
yield f'Not configured: No [{self.name}] section in configuration'
return
try:
profile = self.profile()
except BadConfiguration as ex:
yield f'Error in configuration section [{self.name}]'
yield 'Missing or bad parameters:'
yield f' {ex}'
return
except NotImplementedError as ex:
yield f'N/A: {ex}'
return
yield f'Configured by section [{self.name}]:'
configvars = vars(profile)
for name in sorted(configvars):
yield f' {name} = {configvars[name]}'
return
def register_codes():
codes = {}
def reg(name, *args):
code = CodeMetadata.define_code(name, *args)
codes[name] = code
reg('abinit', 'Abinit', 'ase.calculators.abinit.AbinitTemplate')
reg('ace', 'ACE molecule', 'ase.calculators.acemolecule.ACE')
# internal: reg('acn', 'ACN force field', 'ase.calculators.acn.ACN')
reg('aims', 'FHI-Aims', 'ase.calculators.aims.AimsTemplate')
reg('amber', 'Amber', 'ase.calculators.amber.Amber')
reg('castep', 'Castep', 'ase.calculators.castep.Castep')
# internal: combine_mm
# internal: counterions
reg('cp2k', 'CP2K', 'ase.calculators.cp2k.CP2K')
reg('crystal', 'CRYSTAL', 'ase.calculators.crystal.CRYSTAL')
reg('demon', 'deMon', 'ase.calculators.demon.Demon')
reg('demonnano', 'deMon-nano', 'ase.calculators.demonnano.DemonNano')
reg('dftb', 'DFTB+', 'ase.calculators.dftb.Dftb')
reg('dftd3', 'DFT-D3', 'ase.calculators.dftd3.DFTD3')
# reg('dftd3-pure', 'DFT-D3 (pure)', 'ase.calculators.dftd3.puredftd3')
reg('dmol', 'DMol3', 'ase.calculators.dmol.DMol3')
# internal: reg('eam', 'EAM', 'ase.calculators.eam.EAM')
reg('elk', 'ELK', 'ase.calculators.elk.ELK')
# internal: reg('emt', 'EMT potential', 'ase.calculators.emt.EMT')
reg('espresso', 'Quantum Espresso',
'ase.calculators.espresso.EspressoTemplate')
reg('exciting', 'Exciting',
'ase.calculators.exciting.exciting.ExcitingGroundStateTemplate')
# internal: reg('ff', 'FF', 'ase.calculators.ff.ForceField')
# fleur <- external nowadays
reg('gamess_us', 'GAMESS-US', 'ase.calculators.gamess_us.GAMESSUS')
reg('gaussian', 'Gaussian', 'ase.calculators.gaussian.Gaussian')
reg('gromacs', 'Gromacs', 'ase.calculators.gromacs.Gromacs')
reg('gulp', 'GULP', 'ase.calculators.gulp.GULP')
# h2morse.py do we need a specific H2 morse calculator when we have morse??
# internal: reg('harmonic', 'Harmonic potential',
# 'ase.calculators.harmonic.HarmonicCalculator')
# internal: reg('idealgas', 'Ideal gas (dummy)',
# 'ase.calculators.idealgas.IdealGas')
# XXX cannot import without kimpy installed, fixme:
# reg('kim', 'OpenKIM', 'ase.calculators.kim.kim.KIM')
reg('lammpslib', 'Lammps (python library)',
'ase.calculators.lammpslib.LAMMPSlib')
reg('lammpsrun', 'Lammps (external)', 'ase.calculators.lammpsrun.LAMMPS')
# internal: reg('lj', 'Lennard–Jones potential',
# 'ase.calculators.lj.LennardJones')
# internal: loggingcalc.py
# internal: mixing.py
reg('mopac', 'MOPAC', 'ase.calculators.mopac.MOPAC')
# internal: reg('morse', 'Morse potential',
# 'ase.calculators.morse.MorsePotential')
reg('nwchem', 'NWChem', 'ase.calculators.nwchem.NWChem')
reg('octopus', 'Octopus', 'ase.calculators.octopus.OctopusTemplate')
reg('onetep', 'Onetep', 'ase.calculators.onetep.OnetepTemplate')
reg('openmx', 'OpenMX', 'ase.calculators.openmx.OpenMX')
reg('orca', 'ORCA', 'ase.calculators.orca.OrcaTemplate')
reg('plumed', 'Plumed', 'ase.calculators.plumed.Plumed')
reg('psi4', 'Psi4', 'ase.calculators.psi4.Psi4')
reg('qchem', 'QChem', 'ase.calculators.qchem.QChem')
# internal: qmmm.py
reg('siesta', 'SIESTA', 'ase.calculators.siesta.Siesta')
# internal: test.py
# internal: reg('tip3p', 'TIP3P', 'ase.calculators.tip3p.TIP3P')
# internal: reg('tip4p', 'TIP4P', 'ase.calculators.tip4p.TIP4P')
reg('turbomole', 'Turbomole', 'ase.calculators.turbomole.Turbomole')
reg('vasp', 'VASP', 'ase.calculators.vasp.Vasp')
# internal: vdwcorrection
return codes
codes = register_codes()
def list_codes(names):
from ase.config import cfg
cfg.print_header()
print()
for name in names:
code = codes[name]
print(code.name)
try:
print(code.description(indent=' '))
except Exception as ex:
print(f'Bad configuration of {name}: {ex!r}')
print()
if __name__ == '__main__':
import sys
names = sys.argv[1:]
if not names:
names = [*codes]
list_codes(names)
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