CRSManager¶

This submodule facilitate the creation, execution, and output processes for mutiple crsJob and is intended to be used in conjunction with the pyCRS.database module.

class pyCRS.CRSManager.CRSSystem¶

This class is designed to manage multiple instances of the CRSMixture class, facilitating the creation, execution, and output processes.

A CRSSsytem instance can create mutiple CRSMixute instance associated with its mixture attribute by add_compound method. The resulting mutiple CRSResults will be stored in its outputs attribute. This functionality requires the concurrent use of the pyCRS.database module.

num_mix¶

The numbers of mixture

Type:

int

mixture¶

List of CRSMixture class

Type:

list[CRSMixture]

outputs¶

Results for each CRSMixture in mixture.

Type:

list[CRSResults]

Example

db = COSKFDatabase("my_coskf_db.db")
crs = CRSSystem()
crs.add_Mixture(mixture={"water":1.0}, database=db)
crs.runCRSJob()
res = crs.outputs[0].get_results()
print(f"{res['temperature']} : {res['gamma']}")

add_Mixture(mixture: dict, temperature: float | str = 298.15, problem_type: str = 'activitycoef', database: str | COSKFDatabase = 'my_coskf_db.db', method: str = 'COSMORS', pressure: float | str = 1.01325, jobname: str | None = None, conformer: bool = False, massfraction: bool = False, density_corr: bool = False, vp_corr: bool = False, solute: str = 'solid', iso: str = 'isotherm', additional_sett: Settings | None = None, multi_species: dict | None = None)¶

Adds a new CRSMixture to the mixture attribute of the CRSSystem.

Parameters:

mixture (dict) – Composition as {Identifier : mole/mass fraction}

Keyword Arguments:

• temperature (float or str) – Temp in Kelvin (default 298.15). If str, format can be “T1” or “T1 T2 ntemp”. Where T1 is the starting temperature, T2 is the ending temperature, and ntemp is the number of intervals between T1 and T2.

• problem_type (str) – Calculation type (default “activitycoef”).

• database (str or COSKFDatabase) – Path or instance of COSKFDatabase (default “my_coskf_db.db”).

• method (str) – Version of COSMORS or COSMOSAC (default “COSMORS”).

• pressure (float or str) – Pressure in bar (default 1.01325). If str, format can be “P1” or “P1 P2 npress”. Where P1 is the starting pressure, P2 is the ending pressure, and npress is the number of intervals between P1 and P2.

• jobname (str) – Job name in plam_workdir (defaults “crsJob_n”).

• conformer (bool) – Use multiple conformers in COSMO-RS (default False).

• massfraction (bool) – Input fraction as mass (default False).

• density_corr (bool) – Use pure compound density for volume. Default to False (uses COSMO volume).

• vp_corr (bool) – Correct gas phase chemical potential with vapor pressure (default False).

• solute (str) – Solute state (“solid”, “gas”, “liquid”) in SOLUBILITY and PURESOLUBILITY. Default is “solid”.

• iso (str) – Condition (“isotherm”, “isobar”, “flashpoint”) for BINMIXCOEF, TERNARYMIX, and COMPOSITIONLINE. Default is “isotherm”.

• additional_sett (Settings) – Optional custom settings (default None).

• multi_species (dict) – Multi-species settings as {Identifier: Settings} (default None).

Note

The identifiers for a compound can be the name, CAS number, or identifier in the pyCRS.database. When searching in the database, the input string will be converted to lowercase, except when it starts with ‘InChI’.

The available problem types is listed below.

problem_type value	Problem type
ACTIVITYCOEF	Activity Coefficient
BINMIXCOEF	Binary mixture LLE/VLE
TERNARYMIX	Ternary mixture LLE/VLE
COMPOSITIONLINE	Solvent composition line interpolation
SOLUBILITY	Solubility calculation in a mixed solvent
PURESOLUBILITY	Solubility calculation in a pure solvent
LOGP	Partition coefficient calculation
VAPORPRESSURE	Vapor pressure calculation for a mixed solvent
PUREVAPORPRESSURE	Vapor pressure calculation for a pure solvent
BOILINGPOINT	Boiling point calculation for a mixture
PUREBOILINGPOINT	Boiling point calculation for a pure solvent(s)
FLASHPOINT	Flashpoint calculation for a mixture
SIGMAPROFILE	Sigma profile calculation for a mixture
PURESIGMAPROFILE	Sigma profile calculation for a pure component(s)
SIGMAPOTENTIAL	Sigma potential calculation for a mixture
PURESIGMAPOTENTIAL	Sigma potential calculation for a pure component(s)

get_activity_coefficients(idx: int | List[int] | None = None) → List[ndarray]¶

Returns activity coefficients for all CRSMixture or the specified ones.

Keyword Arguments:

idx (int or List[int], optional) – Index or list of indices of CRSMixture to return. If None, returns for all mixtures. Default is None.

Returns:

Activity coefficients as a list of numpy arrays.

Return type:

List[np.ndarray])

runCRSJob()¶

Run all CRSJob``_ in each ``CRSMixture

class pyCRS.CRSManager.CRSMixture(**kwargs)¶

This class is used to auto-generate a CRSJob instance

crs_job¶

The generated CRSJob instance.

Type:

CRSJob

mixture¶

Composition as {Identifier : mole/mass fraction}

Type:

dict

temperature¶

Temp in Kelvin (default 298.15). If str, format can be “T1” or “T1 T2 ntemp”. Where T1 is the starting temperature, T2 is the ending temperature, and ntemp is the number of intervals between T1 and T2.

Type:

float or str

problem_type¶

Calculation type (default “activitycoef”).

Type:

str

database¶

Path or instance of COSKFDatabase (default “my_coskf_db.db”).

Type:

str or COSKFDatabase

method¶

Version of COSMORS or COSMOSAC (default “COSMORS”).

Type:

str

pressure¶

Pressure in bar (default 1.01325). If str, format can be “P1” or “P1 P2 npress”. Where P1 is the starting pressure, P2 is the ending pressure, and npress is the number of intervals between P1 and P2.

Type:

float or str

jobname¶

Job name in plam_workdir (defaults “crsJob_n”).

Type:

str

conformer¶

Use multiple conformers in COSMO-RS (default False).

Type:

bool

massfraction¶

Input fraction as mass (default False).

Type:

bool

density_corr¶

Use pure compound density for volume. Default to False (uses COSMO volume).

Type:

bool

vp_corr¶

Correct gas phase chemical potential with vapor pressure (default False).

Type:

bool

solute¶

Solute state (“solid”, “gas”, “liquid”) in SOLUBILITY and PURESOLUBILITY. Default is “solid”.

Type:

str

iso¶

Condition (“isotherm”, “isobar”, “flashpoint”) for BINMIXCOEF, TERNARYMIX, and COMPOSITIONLINE. Default is “isotherm”.

Type:

str

additional_sett¶

Optional custom settings (default None).

Type:

Settings

multi_species¶

Multi-species settings as {Identifier: Settings} (default None).

Type:

dict

Reference