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import os
import shutil
import importlib
from ase.calculators.calculator import names
builtins = {'eam', 'emt', 'ff', 'lj', 'morse', 'tip3p', 'tip4p'}
required_envvars = {'abinit': ['ABINIT_PP_PATH'],
'elk': ['ELK_SPECIES_PATH'],
'openmx': ['OPENMX_DFT_DATA_PATH']}
default_executables = {'abinit': ['abinit'],
'cp2k': ['cp2k_shell', 'cp2k_shell.psmp',
'cp2k_shell.popt', 'cp2k_shell.ssmp',
'cp2k_shell.sopt'],
'dftb': ['dftb+'],
'elk': ['elk', 'elk-lapw'],
'espresso': ['pw.x'],
'gamess_us': ['rungms'],
'gromacs': ['gmx', 'gmx_d', 'gmx_mpi', 'gmx_mpi_d'],
'lammpsrun': ['lammps', 'lmp', 'lmp_mpi', 'lmp_serial'],
'mopac': ['mopac', 'run_mopac7'], # run_mopac7: debian
'nwchem': ['nwchem'],
'octopus': ['octopus'],
'openmx': ['openmx'],
'psi4': ['psi4'],
'siesta': ['siesta'],
}
python_modules = {'gpaw': 'gpaw',
'asap': 'asap3',
'lammpslib': 'lammps'}
def get_executable_env_var(name):
return 'ASE_{}_COMMAND'.format(name.upper())
def detect(name):
assert name in names
d = {'name': name}
if name in builtins:
d['type'] = 'builtin'
return d
if name in python_modules:
loader = importlib.find_loader(python_modules[name])
if loader is not None:
d['type'] = 'python'
d['module'] = python_modules[name]
d['path'] = loader.get_filename()
return d
envvar = get_executable_env_var(name)
if envvar in os.environ:
d['command'] = os.environ[envvar]
d['envvar'] = envvar
d['type'] = 'environment'
return d
if name in default_executables:
commands = default_executables[name]
for command in commands:
fullpath = shutil.which(command)
if fullpath:
d['command'] = command
d['fullpath'] = fullpath
d['type'] = 'which'
return d
def detect_calculators():
configs = {}
for name in names:
result = detect(name)
if result:
configs[name] = result
return configs
def format_configs(configs):
messages = []
for name in names:
config = configs.get(name)
if config is None:
state = 'no'
else:
type = config['type']
if type == 'builtin':
state = 'yes, builtin: module ase.calculators.{name}'
elif type == 'python':
state = 'yes, python: {module} ▶ {path}'
elif type == 'which':
state = 'yes, shell command: {command} ▶ {fullpath}'
else:
state = 'yes, environment: ${envvar} ▶ {command}'
state = state.format(**config)
messages.append('{:<10s} {}'.format(name, state))
return messages
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