ADF: Task COSMO-RS Compound¶
The ADFCOSMORSCompound class generates results identical to the “Task COSMO-RS Compound” in the AMS ADF graphical user interface. This python interface allows users to easily generate the .coskf files for one or many structures. A possible usage is given in ADF and COSMO-RS workflow.
Example: generating .coskf files for a set of compounds from xyz¶
Download compounds_xyz file: compounds_xyz.zip
The example will load all the molecules in the folder compounds_xyz and then optimize the gas geometry using ADF, and perform the ADF COSMO calculation for each compound. When the calculation is finished, we will find all the .coskf file in the test_coskfs directory.
from scm.plams import init, finish, from_smiles, read_molecules
from scm.plams.recipes.adfcosmorscompound import ADFCOSMORSCompoundJob
init()
molecules = read_molecules('./compounds_xyz')
for name, mol in molecules.items():
job = ADFCOSMORSCompoundJob(molecule = mol, coskf_name = name, coskf_dir = 'test_coskfs')
job.run()
finish()
Example: generating .coskf files for a set of compounds from smiles with parallel calculation¶
First, we’ll import the necessary classes and enable the parallel calculation through JobRunner. Here, we’ll assign one core to each job, and we can have up to eight jobs running all at once.
from scm.plams import init, finish, from_smiles, JobRunner, config
from scm.plams.recipes.adfcosmorscompound import ADFCOSMORSCompoundJob
init()
config.default_jobrunner = JobRunner(parallel=True, maxjobs=8) # Set the default jobrunner to be parallel
config.default_jobmanager.settings.hashing = None # Disable rerun prevention
config.job.runscript.nproc = 1 # Number of cores for each job
config.log.stdout = 1 # Suppress plams output
Now, we will specify the smiles and name of a set of compounds and generate the initial geometry of each compound using from_smiles function. With the setting, nconfs=100 and forcefield='uff', we will generate 100 conformers and find the one with the loweset energy using ‘uff’ forcefield. It’s worth to notice that we can also generate a set of mutiple conformers through the ADFCOSMORSConformers class.
rd_smiles = ['O' ,'CO']
rd_names = ['H2O','CO']
molecules={}
for name, smiles in zip(rd_names, rd_smiles):
molecules[name] = from_smiles(smiles, nconfs=100, forcefield='uff')[0] #lowest energy one in 100 conformers
Lastly, we give this information to the ADFCOSMORSCompound class, including the name of the coskf files as well as the directory in which we’ll find them after the calculations complete. Using the setting, preoptimization='GFN1-xTB' and singlepoint=False, it will utilize the DFTB for a quick pre-optimization. Subsequently, it will execute a gas phase optimization using ADF, followed by the solvation calculation.
results = []
for name, mol in molecules.items():
job = ADFCOSMORSCompoundJob(
molecule = mol, # The initial structure
coskf_name = name, # a name to be used for coskf file
coskf_dir = 'test_coskfs', # a directory to put the .coskf files generated
preoptimization = 'GFN1-xTB', # perform preoptimize or not
singlepoint = False, # run a singlepoint in gasphase and solvation calculation without geometry optimization. Cannot be combined with ``preoptimization``
name = name ) # an optional name for the calculation directory
results.append(job.run())
finish()
In the test_coskfs directory, we will find the H2O.coskf and CO.coskf files.
The entire script can be seen/copied when expanded below.
[show/hide code]
from scm.plams import init, finish, from_smiles, JobRunner, config
from scm.plams.recipes.adfcosmorscompound import ADFCOSMORSCompoundJob
init()
config.default_jobrunner = JobRunner(parallel=True, maxjobs=8) # Set the default jobrunner to be parallel
config.default_jobmanager.settings.hashing = None # Disable rerun prevention
config.job.runscript.nproc = 1 # Number of cores for each job
config.log.stdout = 1 # Suppress plams output
rd_smiles = ["O", "CO"]
rd_names = ["H2O", "CO"]
molecules = {}
for name, smiles in zip(rd_names, rd_smiles):
molecules[name] = from_smiles(smiles, nconfs=100, forcefield="uff")[0] # lowest energy one in 100 conformers
results = []
for name, mol in molecules.items():
job = ADFCOSMORSCompoundJob(
molecule=mol, # the initial structure
coskf_name=name, # a name to be used for coskf file
coskf_dir="test_coskfs", # a directory to put the .coskf files generated
preoptimization="GFN1-xTB", # perform preoptimize or not
singlepoint=False, # run a singlepoint in gasphase and solvation calculation without geometry optimization. Cannot be combined with ``preoptimization``
name=name,
) # an optional name for the calculation directory
results.append(job.run())
finish()
# preoptimization='GFN1-xTB', singlepoint=False => preoptimization(GFN1-xTB) -> optimization(ADF) -> COSMO
# preoptimization= None , singlepoint=False => no preoptimization -> optimization(ADF) -> COSMO
# preoptimization= None , singlepoint=True => no preoptimization -> single point(ADF) -> COSMO
Source code for ADFCOSMORSCompound¶
[show/hide code]
import os
from collections import OrderedDict
from typing import List
from scm.plams.interfaces.adfsuite.ams import AMSJob
from scm.plams.interfaces.adfsuite.crs import CRSJob
from scm.plams.tools.kftools import KFFile
from scm.plams.tools.periodic_table import PeriodicTable
from scm.plams.mol.molecule import Molecule
from scm.plams.core.basejob import MultiJob
from scm.plams.core.results import Results
from scm.plams.core.settings import Settings
from scm.plams.core.functions import add_to_instance
from scm.plams.interfaces.adfsuite.quickjobs import model_to_settings
__all__ = ["ADFCOSMORSCompoundJob", "ADFCOSMORSCompoundResults"]
class ADFCOSMORSCompoundResults(Results):
"""Results class for ADFCOSMORSCompoundJob"""
def coskfpath(self):
"""
Returns the path to the resulting .coskf
"""
return os.path.join(self.job.path, self.job.name + ".coskf")
def get_main_molecule(self):
"""
Returns the optimized molecule
"""
return self.job.children["solv"].results.get_main_molecule()
def get_input_molecule(self):
"""
Returns the input molecule
"""
for job in self.job.children.values():
return job.results.get_input_molecule()
def get_sigma_profile(self, subsection: str = "profil"):
"""
Returns the sigma profile of the molecule. For more details see `CRSResults.get_sigma_profile`.
"""
return self.job.children["crs"].results.get_sigma_profile(subsection=subsection)
class ADFCOSMORSCompoundJob(MultiJob):
"""
A class for performing the equivalent of Task: COSMO-RS Compound in the AMS GUI
Args:
molecule : a PLAMS |Molecule|
Keyword Args:
coskf_name : A name for the generated .coskf file. If nothing is specified, the name of the job will be used.
coskf_dir : The directory in which to place the generated .coskf file. If nothing is specified, the file will be put in the plams directory corresponding to the job.
preoptimization : If None, do not preoptimize with a fast engine (then initial optimization is done with ADF). Otherwise, can be one of 'UFF', 'GAFF', 'GFNFF', 'GFN1-xTB', 'ANI-2x'. Note that you need valid licenses for ForceField or DFTB or MLPotential to use these preoptimizers.
singlepoint (bool) : Run a singlepoint in gasphase and with solvation to generate the .coskf file on the given Molecule. (no geometry optimization). Cannot be combined with ``preoptimization``.
settings (Settings) : A |Settings| object. settings.runscript.nproc, settings.input.adf.custom_options. If 'adf' is in settings.input it should be provided without the solvation block.
name : an optional name for the calculation directory
mol_info (dict) : an optional dictionary containing information will be written to the Compound Data section within the COSKF file.
Example:
.. code-block:: python
mol = from_smiles('O')
job = ADFCOSMORSCompoundJob(
molecule = mol,
preoptimization = 'UFF',
coskf_dir = 'coskfs',
coskf_name = 'Water',
name = 'H2O',
mol_info = {'CAS':'7732-18-5'}
)
job.run()
print(job.results.coskfpath())
"""
_result_type = ADFCOSMORSCompoundResults
def __init__(
self,
molecule: Molecule,
coskf_name=None,
coskf_dir=None,
preoptimization=None,
singlepoint=False,
settings=None,
mol_info={},
**kwargs
):
"""
Class for running the equivalent of "COSMO-RS Compound" in the AMS
GUI. Note that these are ADF calculations, not COSMO-RS
calculations!
Initialize two or three jobs:
(optional): Preoptimization with force field or semi-empirical method
1. Gasphase optimization (BP86, DZP)
2. Gasphase optimization (BP86, TZP, BeckeGrid Quality Good)
3. Take optimized structure and run singlepoint with implicit solvation
Access the result .coskf file with ``job.results.coskfpath()``.
Note: this file will be called jobname.coskf, where jobname is the
name of the ADFCOSMORSCompoundJob.
"""
if preoptimization and singlepoint:
raise ValueError("Cannot combine preoptimization with singlepoint")
MultiJob.__init__(self, children=OrderedDict(), **kwargs)
self.input_molecule = molecule
mol_info["Molar Mass"] = molecule.get_mass()
mol_info["Formula"] = molecule.get_formula()
try:
rings = molecule.locate_rings()
flatten_atoms = [atom for subring in rings for atom in subring]
nring = len(set(flatten_atoms))
mol_info["Nring"] = int(nring)
except:
pass
self.mol_info = mol_info
self.settings = settings or Settings()
self.coskf_name = coskf_name
self.coskf_dir = coskf_dir
if self.coskf_dir is not None and not os.path.exists(self.coskf_dir):
os.mkdir(self.coskf_dir)
if self.coskf_name is not None and isinstance(self.coskf_name, str) and not self.coskf_name.endswith(".coskf"):
self.coskf_name += ".coskf"
self.atomic_ion = len(molecule.atoms) == 1
gas_s = Settings()
gas_s += self.adf_settings(solvation=False, settings=self.settings, atomic_ion=self.atomic_ion)
gas_job = AMSJob(settings=gas_s, name="gas")
if singlepoint:
gas_job.settings.input.ams.Task = "SinglePoint"
gas_job.molecule = molecule
else:
if preoptimization:
preoptimization_s = Settings()
preoptimization_s.runscript.nproc = 1
preoptimization_s.input.ams.Task = "GeometryOptimization"
preoptimization_s += model_to_settings(preoptimization)
preoptimization_job = AMSJob(settings=preoptimization_s, name="preoptimization", molecule=molecule)
self.children["preoptimization"] = preoptimization_job
gas_job.settings.input.ams.Task = "GeometryOptimization"
if preoptimization:
@add_to_instance(gas_job)
def prerun(self): # noqa F811
self.molecule = self.parent.children["preoptimization"].results.get_main_molecule()
else:
gas_job.molecule = molecule
self.children["gas"] = gas_job
solv_s = Settings()
solv_s.input.ams.Task = "SinglePoint"
solv_job = AMSJob(settings=solv_s, name="solv")
@add_to_instance(solv_job)
def prerun(self): # noqa F811
gas_job.results.wait()
self.settings.input.ams.EngineRestart = "../gas/adf.rkf"
self.settings.input.ams.LoadSystem.File = "../gas/ams.rkf"
self.settings += self.parent.adf_settings(
solvation=True,
settings=self.parent.settings,
elements=list(set(at.symbol for at in self.parent.input_molecule)),
atomic_ion=self.parent.atomic_ion,
)
# self.settings.input.ams.EngineRestart = self.parent.children['gas'].results.rkfpath(file='adf') # this doesn't work with PLAMS restart since the file will refer to the .res directory (so the job is rerun needlessly)
# self.settings.input.ams.LoadSystem.File = self.parent.children['gas'].results.rkfpath(file='ams')
# cannot copy to gasphase-ams.rkf etc. because that conflicts with PLAMS restarts
# shutil.copyfile(gas_job.results.rkfpath(file='ams'), os.path.join(self.path, 'gasphase-ams.rkf'))
# shutil.copyfile(gas_job.results.rkfpath(file='adf'), os.path.join(self.path, 'gasphase-adf.rkf'))
@add_to_instance(solv_job)
def postrun(self):
self.parent.convert_to_coskf(
self.results.rkfpath(file="adf"),
os.path.join(
self.parent.coskf_dir if self.parent.coskf_dir is not None else self.parent.path,
self.parent.coskf_name if self.parent.coskf_name is not None else self.parent.name + ".coskf",
),
self.parent.mol_info,
)
self.children["solv"] = solv_job
sigma_s = Settings()
sigma_s.input.property._h = "PURESIGMAPROFILE"
compounds = [Settings()]
sigma_s.input.compound = compounds
crsjob = CRSJob(settings=sigma_s, name="sigma")
@add_to_instance(crsjob)
def prerun(self): # noqa F811
self.parent.children["solv"].results.wait()
self.settings.input.compound[0]._h = os.path.join(
self.parent.path if self.parent.coskf_dir is None else os.path.join(os.getcwd(), self.parent.coskf_dir),
self.parent.coskf_name if self.parent.coskf_name is not None else self.parent.name + ".coskf",
)
self.children["crs"] = crsjob
@staticmethod
def _get_radii() -> dict:
"""Method to get the atomic radii from solvent.txt (for some elements the radii are instead the Klamt radii)"""
with open(os.path.expandvars("$AMSHOME/data/gui/solvent.txt"), "r") as f:
mod_allinger_radii = [float(x) for i, x in enumerate(f) if i > 0]
radii = {PeriodicTable.get_symbol(i): r for i, r in enumerate(mod_allinger_radii, 1) if i <= 118}
klamt_radii = {
"H": 1.30,
"C": 2.00,
"N": 1.83,
"O": 1.72,
"F": 1.72,
"Si": 2.48,
"P": 2.13,
"S": 2.16,
"Cl": 2.05,
"Br": 2.16,
"I": 2.32,
}
radii.update(klamt_radii)
return radii
@staticmethod
def solvation_settings(elements: List[str] = None, atomic_ion=False) -> Settings:
sett = Settings()
radii = {
"H": 1.3,
"He": 1.275,
"Li": 2.125,
"Be": 1.858,
"B": 1.792,
"C": 2.0,
"N": 1.83,
"O": 1.72,
"F": 1.72,
"Ne": 1.333,
"Na": 2.25,
"Mg": 2.025,
"Al": 1.967,
"Si": 2.48,
"P": 2.13,
"S": 2.16,
"Cl": 2.05,
"Ar": 1.658,
"K": 2.575,
"Ca": 2.342,
"Sc": 2.175,
"Ti": 1.992,
"V": 1.908,
"Cr": 1.875,
"Mn": 1.867,
"Fe": 1.858,
"Co": 1.858,
"Ni": 1.85,
"Cu": 1.883,
"Zn": 1.908,
"Ga": 2.05,
"Ge": 2.033,
"As": 1.967,
"Se": 1.908,
"Br": 2.16,
"Kr": 1.792,
"Rb": 2.708,
"Sr": 2.5,
"Y": 2.258,
"Zr": 2.117,
"Nb": 2.025,
"Mo": 1.992,
"Tc": 1.967,
"Ru": 1.95,
"Rh": 1.95,
"Pd": 1.975,
"Ag": 2.025,
"Cd": 2.083,
"In": 2.2,
"Sn": 2.158,
"Sb": 2.1,
"Te": 2.033,
"I": 2.32,
"Xe": 1.9,
"Cs": 2.867,
"Ba": 2.558,
"La": 2.317,
"Ce": 2.283,
"Pr": 2.275,
"Nd": 2.275,
"Pm": 2.267,
"Sm": 2.258,
"Eu": 2.45,
"Gd": 2.258,
"Tb": 2.25,
"Dy": 2.242,
"Ho": 2.225,
"Er": 2.225,
"Tm": 2.225,
"Yb": 2.325,
"Lu": 2.208,
"Hf": 2.108,
"Ta": 2.025,
"W": 1.992,
"Re": 1.975,
"Os": 1.958,
"Ir": 1.967,
"Pt": 1.992,
"Au": 2.025,
"Hg": 2.108,
"Tl": 2.158,
"Pb": 2.283,
"Bi": 2.217,
"Po": 2.158,
"At": 2.092,
"Rn": 2.025,
"Fr": 3.033,
"Ra": 2.725,
"Ac": 2.567,
"Th": 2.283,
"Pa": 2.2,
"U": 2.1,
"Np": 2.1,
"Pu": 2.1,
"Am": 2.1,
"Cm": 2.1,
"Bk": 2.1,
"Cf": 2.1,
"Es": 2.1,
"Fm": 2.1,
"Md": 2.1,
"No": 2.1,
"Lr": 2.1,
"Rf": 2.1,
"Db": 2.1,
"Sg": 2.1,
"Bh": 2.1,
"Hs": 2.1,
"Mt": 2.1,
"Ds": 2.1,
"Rg": 2.1,
"Cn": 2.1,
"Nh": 2.1,
"Fl": 2.1,
"Mc": 2.1,
"Lv": 2.1,
"Ts": 2.1,
"Og": 2.1,
} # from _get_radii()
if elements:
radii = {k: radii[k] for k in sorted(elements)}
if atomic_ion is True:
charge_method = "method=atom corr"
else:
charge_method = "method=Conj corr"
sett.input.adf.solvation = {
"surf": "Delley",
"solv": "name=CRS cav0=0.0 cav1=0.0",
"charged": charge_method,
"c-mat": "Exact",
"scf": "Var All",
"radii": radii,
}
return sett
@staticmethod
def adf_settings(solvation: bool, settings=None, elements: List[str] = None, atomic_ion=False) -> Settings:
"""
Returns ADF settings with or without solvation
If solvation == True, then also include the solvation block.
"""
s = Settings()
if settings:
s = settings.copy()
if "basis" not in s.input.adf and "xc" not in s.input.adf:
s.input.adf.Basis.Type = "TZP"
s.input.adf.Basis.Core = "Small"
s.input.adf.XC.GGA = "BP86"
s.input.adf.Symmetry = "NOSYM"
s.input.adf.BeckeGrid.Quality = "Good"
if solvation:
s += ADFCOSMORSCompoundJob.solvation_settings(elements=elements, atomic_ion=atomic_ion)
return s
@staticmethod
def convert_to_coskf(rkf: str, coskf: str, mol_info: dict):
"""rkf: absolute path to adf.rkf, coskf: path to write out the resulting .coskf file"""
f = KFFile(rkf)
cosmo = f.read_section("COSMO")
coskf_file = KFFile(coskf, autosave=False)
for k, v in cosmo.items():
coskf_file.write("COSMO", k, v)
for key, value in mol_info.items():
# print(f"write to coskf {key}: {value}")
coskf_file.write("Compound Data", key, value)
coskf_file.save()
Brief API Documentation¶
-
class
ADFCOSMORSCompoundJob(molecule, coskf_name=None, coskf_dir=None, preoptimization=None, singlepoint=False, settings=None, mol_info={}, **kwargs)[source]¶ A class for performing the equivalent of Task: COSMO-RS Compound in the AMS GUI
- Parameters
molecule – a PLAMS
Molecule- Keyword Arguments
coskf_name – A name for the generated .coskf file. If nothing is specified, the name of the job will be used.
coskf_dir – The directory in which to place the generated .coskf file. If nothing is specified, the file will be put in the plams directory corresponding to the job.
preoptimization – If None, do not preoptimize with a fast engine (then initial optimization is done with ADF). Otherwise, can be one of ‘UFF’, ‘GAFF’, ‘GFNFF’, ‘GFN1-xTB’, ‘ANI-2x’. Note that you need valid licenses for ForceField or DFTB or MLPotential to use these preoptimizers.
singlepoint (bool) – Run a singlepoint in gasphase and with solvation to generate the .coskf file on the given Molecule. (no geometry optimization). Cannot be combined with
preoptimization.settings (Settings) – A
Settingsobject. settings.runscript.nproc, settings.input.adf.custom_options. If ‘adf’ is in settings.input it should be provided without the solvation block.name – an optional name for the calculation directory
mol_info (dict) – an optional dictionary containing information will be written to the Compound Data section within the COSKF file.
Example
mol = from_smiles('O') job = ADFCOSMORSCompoundJob( molecule = mol, preoptimization = 'UFF', coskf_dir = 'coskfs', coskf_name = 'Water', name = 'H2O', mol_info = {'CAS':'7732-18-5'} ) job.run() print(job.results.coskfpath())