From d67d0a6c06a96f248c0100107d783851364cc37c Mon Sep 17 00:00:00 2001 From: Gernot Bauer Date: Fri, 21 Jul 2023 13:25:45 +0200 Subject: [PATCH 1/2] export Python objects outside of rust --- feos/__init__.py | 7 +++ feos/eos.py | 10 ++++ feos/si.py | 150 ++++++++++++++++++++++++++++++++++++++++++++++ src/python/mod.rs | 64 ++++++++++---------- 4 files changed, 199 insertions(+), 32 deletions(-) create mode 100644 feos/__init__.py create mode 100644 feos/eos.py create mode 100644 feos/si.py diff --git a/feos/__init__.py b/feos/__init__.py new file mode 100644 index 000000000..7c54777cf --- /dev/null +++ b/feos/__init__.py @@ -0,0 +1,7 @@ +from feos import feos + +__version__ = feos.__version__ + +__all__ = [ + "eos", "si" +] \ No newline at end of file diff --git a/feos/eos.py b/feos/eos.py new file mode 100644 index 000000000..d263769c6 --- /dev/null +++ b/feos/eos.py @@ -0,0 +1,10 @@ +from feos import feos + +EquationOfState = feos.eos.EquationOfState +Contributions = feos.eos.Contributions +Verbosity = feos.eos.Verbosity + + +__all__ = [ + "EquationOfState", "Contributions", "Verbosity" +] \ No newline at end of file diff --git a/feos/si.py b/feos/si.py new file mode 100644 index 000000000..ef9ca55c3 --- /dev/null +++ b/feos/si.py @@ -0,0 +1,150 @@ +from feos import feos +import sys + +AMPERE = feos.quantity.AMPERE +AMU = feos.quantity.AMU +ANGSTROM = feos.quantity.ANGSTROM +ATTO = feos.quantity.ATTO +AU = feos.quantity.AU +BAR = feos.quantity.BAR +CALORIE = feos.quantity.CALORIE +CANDELA = feos.quantity.CANDELA +CELSIUS = feos.quantity.CELSIUS +CENTI = feos.quantity.CENTI +CLIGHT = feos.quantity.CLIGHT +COULOMB = feos.quantity.COULOMB +DAY = feos.quantity.DAY +DEBYE = feos.quantity.DEBYE +DECA = feos.quantity.DECA +DECI = feos.quantity.DECI +DEGREES = feos.quantity.DEGREES +DVCS = feos.quantity.DVCS +EXA = feos.quantity.EXA +FARAD = feos.quantity.FARAD +FEMTO = feos.quantity.FEMTO +G = feos.quantity.G +GIGA = feos.quantity.GIGA +GRAM = feos.quantity.GRAM +HECTO = feos.quantity.HECTO +HENRY = feos.quantity.HENRY +HERTZ = feos.quantity.HERTZ +HOUR = feos.quantity.HOUR +JOULE = feos.quantity.JOULE +KB = feos.quantity.KB +KCD = feos.quantity.KCD +KELVIN = feos.quantity.KELVIN +KILO = feos.quantity.KILO +KILOGRAM = feos.quantity.KILOGRAM +LITER = feos.quantity.LITER +MEGA = feos.quantity.MEGA +METER = feos.quantity.METER +MICRO = feos.quantity.MICRO +MILLI = feos.quantity.MILLI +MINUTE = feos.quantity.MINUTE +MOL = feos.quantity.MOL +NANO = feos.quantity.NANO +NAV = feos.quantity.NAV +NEWTON = feos.quantity.NEWTON +OHM = feos.quantity.OHM +PASCAL = feos.quantity.PASCAL +PETA = feos.quantity.PETA +PICO = feos.quantity.PICO +PLANCK = feos.quantity.PLANCK +QE = feos.quantity.QE +QUECTO = feos.quantity.QUECTO +QUETTA = feos.quantity.QUETTA +RADIANS = feos.quantity.RADIANS +RGAS = feos.quantity.RGAS +RONNA = feos.quantity.RONNA +RONTO = feos.quantity.RONTO +SECOND = feos.quantity.SECOND +SIArray1 = feos.quantity.SIArray1 +SIArray2 = feos.quantity.SIArray2 +SIArray3 = feos.quantity.SIArray3 +SIArray4 = feos.quantity.SIArray4 +SIEMENS = feos.quantity.SIEMENS +SINumber = feos.quantity.SINumber +TERA = feos.quantity.TERA +TESLA = feos.quantity.TESLA +VOLT = feos.quantity.VOLT +WATT = feos.quantity.WATT +WEBER = feos.quantity.WEBER +YOCTO = feos.quantity.YOCTO +YOTTA = feos.quantity.YOTTA +ZEPTO = feos.quantity.ZEPTO +ZETTA = feos.quantity.ZETTA + +__all__ = [ + 'AMPERE', + 'AMU', + 'ANGSTROM', + 'ATTO', + 'AU', + 'BAR', + 'CALORIE', + 'CANDELA', + 'CELSIUS', + 'CENTI', + 'CLIGHT', + 'COULOMB', + 'DAY', + 'DEBYE', + 'DECA', + 'DECI', + 'DEGREES', + 'DVCS', + 'EXA', + 'FARAD', + 'FEMTO', + 'G', + 'GIGA', + 'GRAM', + 'HECTO', + 'HENRY', + 'HERTZ', + 'HOUR', + 'JOULE', + 'KB', + 'KCD', + 'KELVIN', + 'KILO', + 'KILOGRAM', + 'LITER', + 'MEGA', + 'METER', + 'MICRO', + 'MILLI', + 'MINUTE', + 'MOL', + 'NANO', + 'NAV', + 'NEWTON', + 'OHM', + 'PASCAL', + 'PETA', + 'PICO', + 'PLANCK', + 'QE', + 'QUECTO', + 'QUETTA', + 'RADIANS', + 'RGAS', + 'RONNA', + 'RONTO', + 'SECOND', + 'SIArray1', + 'SIArray2', + 'SIArray3', + 'SIArray4', + 'SIEMENS', + 'SINumber', + 'TERA', + 'TESLA', + 'VOLT', + 'WATT', + 'WEBER', + 'YOCTO', + 'YOTTA', + 'ZEPTO', + 'ZETTA', +] \ No newline at end of file diff --git a/src/python/mod.rs b/src/python/mod.rs index e4a3e4f8a..f568fd8c1 100644 --- a/src/python/mod.rs +++ b/src/python/mod.rs @@ -46,39 +46,39 @@ pub fn feos(py: Python<'_>, m: &PyModule) -> PyResult<()> { #[cfg(feature = "saftvrqmie")] m.add_wrapped(wrap_pymodule!(saftvrqmie_module))?; - set_path(py, m, "feos.si", "quantity")?; - set_path(py, m, "feos.eos", "eos")?; - #[cfg(feature = "estimator")] - set_path(py, m, "feos.eos.estimator", "eos.estimator_eos")?; - #[cfg(feature = "dft")] - set_path(py, m, "feos.dft", "dft")?; - #[cfg(all(feature = "dft", feature = "estimator"))] - set_path(py, m, "feos.dft.estimator", "dft.estimator_dft")?; - set_path(py, m, "feos.ideal_gas", "ideal_gas")?; - set_path(py, m, "feos.cubic", "cubic")?; - #[cfg(feature = "pcsaft")] - set_path(py, m, "feos.pcsaft", "pcsaft")?; - #[cfg(feature = "gc_pcsaft")] - set_path(py, m, "feos.gc_pcsaft", "gc_pcsaft")?; - #[cfg(feature = "pets")] - set_path(py, m, "feos.pets", "pets")?; - #[cfg(feature = "uvtheory")] - set_path(py, m, "feos.uvtheory", "uvtheory")?; - #[cfg(feature = "saftvrqmie")] - set_path(py, m, "feos.saftvrqmie", "saftvrqmie")?; +// set_path(py, m, "feos.si", "quantity")?; +// set_path(py, m, "feos.eos", "eos")?; +// #[cfg(feature = "estimator")] +// set_path(py, m, "feos.eos.estimator", "eos.estimator_eos")?; +// #[cfg(feature = "dft")] +// set_path(py, m, "feos.dft", "dft")?; +// #[cfg(all(feature = "dft", feature = "estimator"))] +// set_path(py, m, "feos.dft.estimator", "dft.estimator_dft")?; +// set_path(py, m, "feos.ideal_gas", "ideal_gas")?; +// set_path(py, m, "feos.cubic", "cubic")?; +// #[cfg(feature = "pcsaft")] +// set_path(py, m, "feos.pcsaft", "pcsaft")?; +// #[cfg(feature = "gc_pcsaft")] +// set_path(py, m, "feos.gc_pcsaft", "gc_pcsaft")?; +// #[cfg(feature = "pets")] +// set_path(py, m, "feos.pets", "pets")?; +// #[cfg(feature = "uvtheory")] +// set_path(py, m, "feos.uvtheory", "uvtheory")?; +// #[cfg(feature = "saftvrqmie")] +// set_path(py, m, "feos.saftvrqmie", "saftvrqmie")?; - py.run( - "\ -import sys -quantity.SINumber.__module__ = 'feos.si' -quantity.SIArray1.__module__ = 'feos.si' -quantity.SIArray2.__module__ = 'feos.si' -quantity.SIArray3.__module__ = 'feos.si' -quantity.SIArray4.__module__ = 'feos.si' - ", - None, - Some(m.dict()), - )?; +// py.run( +// "\ +// import sys +// quantity.SINumber.__module__ = 'feos.si' +// quantity.SIArray1.__module__ = 'feos.si' +// quantity.SIArray2.__module__ = 'feos.si' +// quantity.SIArray3.__module__ = 'feos.si' +// quantity.SIArray4.__module__ = 'feos.si' +// ", +// None, +// Some(m.dict()), +// )?; Ok(()) } From d58ca059059d77769809cdd9e6b2ba5ff6cdc36d Mon Sep 17 00:00:00 2001 From: Gernot Bauer Date: Fri, 21 Jul 2023 15:36:05 +0200 Subject: [PATCH 2/2] included all exports --- feos/__init__.py | 15 ++++- feos/cubic.py | 17 +++++ feos/dft/__init__.py | 44 +++++++++++++ feos/dft/estimator.py | 13 ++++ feos/eos.py | 10 --- feos/eos/__init__.py | 18 ++++++ feos/eos/estimator.py | 13 ++++ feos/gc_pcsaft.py | 23 +++++++ feos/ideal_gas.py | 9 +++ feos/pcsaft.py | 27 ++++++++ feos/pets.py | 19 ++++++ feos/saftvrqmie.py | 19 ++++++ feos/si.py | 147 +++++++++++++++++++++--------------------- feos/uvtheory.py | 23 +++++++ src/python/dft.rs | 3 +- 15 files changed, 312 insertions(+), 88 deletions(-) create mode 100644 feos/cubic.py create mode 100644 feos/dft/__init__.py create mode 100644 feos/dft/estimator.py delete mode 100644 feos/eos.py create mode 100644 feos/eos/__init__.py create mode 100644 feos/eos/estimator.py create mode 100644 feos/gc_pcsaft.py create mode 100644 feos/ideal_gas.py create mode 100644 feos/pcsaft.py create mode 100644 feos/pets.py create mode 100644 feos/saftvrqmie.py create mode 100644 feos/uvtheory.py diff --git a/feos/__init__.py b/feos/__init__.py index 7c54777cf..6915bcb21 100644 --- a/feos/__init__.py +++ b/feos/__init__.py @@ -1,7 +1,16 @@ -from feos import feos +from . import feos __version__ = feos.__version__ __all__ = [ - "eos", "si" -] \ No newline at end of file + 'cubic', + 'dft', + 'eos', + 'gc_pcsaft', + 'ideal_gas', + 'pcsaft', + 'pets', + 'saftvrqmie', + 'si', + 'uvtheory' +] diff --git a/feos/cubic.py b/feos/cubic.py new file mode 100644 index 000000000..72ff97be4 --- /dev/null +++ b/feos/cubic.py @@ -0,0 +1,17 @@ +from .feos import cubic + +BinaryRecord = cubic.BinaryRecord +ChemicalRecord = cubic.ChemicalRecord +Identifier = cubic.Identifier +PengRobinsonParameters = cubic.PengRobinsonParameters +PengRobinsonRecord = cubic.PengRobinsonRecord +PureRecord = cubic.PureRecord + +__all__ = [ + 'BinaryRecord', + 'ChemicalRecord', + 'Identifier', + 'PengRobinsonParameters', + 'PengRobinsonRecord', + 'PureRecord', +] diff --git a/feos/dft/__init__.py b/feos/dft/__init__.py new file mode 100644 index 000000000..cb4d59ac9 --- /dev/null +++ b/feos/dft/__init__.py @@ -0,0 +1,44 @@ +from .. import feos + +Adsorption1D = feos.dft.Adsorption1D +Adsorption3D = feos.dft.Adsorption3D +Contributions = feos.dft.Contributions +DFTSolver = feos.dft.DFTSolver +ExternalPotential = feos.dft.ExternalPotential +FMTVersion = feos.dft.FMTVersion +Geometry = feos.dft.Geometry +HelmholtzEnergyFunctional = feos.dft.HelmholtzEnergyFunctional +PairCorrelation = feos.dft.PairCorrelation +PhaseDiagram = feos.dft.PhaseDiagram +PhaseEquilibrium = feos.dft.PhaseEquilibrium +PlanarInterface = feos.dft.PlanarInterface +Pore1D = feos.dft.Pore1D +Pore3D = feos.dft.Pore3D +SolvationProfile = feos.dft.SolvationProfile +State = feos.dft.State +StateVec = feos.dft.StateVec +SurfaceTensionDiagram = feos.dft.SurfaceTensionDiagram +Verbosity = feos.dft.Verbosity + +__all__ = [ + 'Adsorption1D', + 'Adsorption3D', + 'Contributions', + 'DFTSolver', + 'ExternalPotential', + 'FMTVersion', + 'Geometry', + 'HelmholtzEnergyFunctional', + 'PairCorrelation', + 'PhaseDiagram', + 'PhaseEquilibrium', + 'PlanarInterface', + 'Pore1D', + 'Pore3D', + 'SolvationProfile', + 'State', + 'StateVec', + 'SurfaceTensionDiagram', + 'Verbosity', + 'estimator' +] diff --git a/feos/dft/estimator.py b/feos/dft/estimator.py new file mode 100644 index 000000000..6b713b42f --- /dev/null +++ b/feos/dft/estimator.py @@ -0,0 +1,13 @@ +from .. import feos + +DataSet = feos.dft.estimator_dft.DataSet +Estimator = feos.dft.estimator_dft.Estimator +Loss = feos.dft.estimator_dft.Loss +Phase = feos.dft.estimator_dft.Phase + +__all__ = [ + 'DataSet', + 'Estimator', + 'Loss', + 'Phase', +] diff --git a/feos/eos.py b/feos/eos.py deleted file mode 100644 index d263769c6..000000000 --- a/feos/eos.py +++ /dev/null @@ -1,10 +0,0 @@ -from feos import feos - -EquationOfState = feos.eos.EquationOfState -Contributions = feos.eos.Contributions -Verbosity = feos.eos.Verbosity - - -__all__ = [ - "EquationOfState", "Contributions", "Verbosity" -] \ No newline at end of file diff --git a/feos/eos/__init__.py b/feos/eos/__init__.py new file mode 100644 index 000000000..0a75a8d4f --- /dev/null +++ b/feos/eos/__init__.py @@ -0,0 +1,18 @@ +from ..feos import eos + +EquationOfState = eos.EquationOfState +Contributions = eos.Contributions +Verbosity = eos.Verbosity +State = eos.State +PhaseEquilibrium = eos.PhaseEquilibrium +PhaseDiagram = eos.PhaseDiagram + +__all__ = [ + 'EquationOfState', + 'Contributions', + 'Verbosity', + 'State', + 'PhaseEquilibrium', + 'PhaseDiagram', + 'estimator' +] diff --git a/feos/eos/estimator.py b/feos/eos/estimator.py new file mode 100644 index 000000000..030fd8db6 --- /dev/null +++ b/feos/eos/estimator.py @@ -0,0 +1,13 @@ +from ..feos import eos + +DataSet = eos.estimator_eos.DataSet +Estimator = eos.estimator_eos.Estimator +Loss = eos.estimator_eos.Loss +Phase = eos.estimator_eos.Phase + +__all__ = [ + 'DataSet', + 'Estimator', + 'Loss', + 'Phase', +] diff --git a/feos/gc_pcsaft.py b/feos/gc_pcsaft.py new file mode 100644 index 000000000..82d41f8d7 --- /dev/null +++ b/feos/gc_pcsaft.py @@ -0,0 +1,23 @@ +from .feos import gc_pcsaft + +AssociationRecord = gc_pcsaft.AssociationRecord +BinarySegmentRecord = gc_pcsaft.BinarySegmentRecord +ChemicalRecord = gc_pcsaft.ChemicalRecord +GcPcSaftEosParameters = gc_pcsaft.GcPcSaftEosParameters +GcPcSaftFunctionalParameters = gc_pcsaft.GcPcSaftFunctionalParameters +GcPcSaftRecord = gc_pcsaft.GcPcSaftRecord +Identifier = gc_pcsaft.Identifier +IdentifierOption = gc_pcsaft.IdentifierOption +SegmentRecord = gc_pcsaft.SegmentRecord + +__all__ = [ + 'AssociationRecord', + 'BinarySegmentRecord', + 'ChemicalRecord', + 'GcPcSaftEosParameters', + 'GcPcSaftFunctionalParameters', + 'GcPcSaftRecord', + 'Identifier', + 'IdentifierOption', + 'SegmentRecord', +] diff --git a/feos/ideal_gas.py b/feos/ideal_gas.py new file mode 100644 index 000000000..66498a3fa --- /dev/null +++ b/feos/ideal_gas.py @@ -0,0 +1,9 @@ +from .feos import ideal_Gas + +JobackParameters = ideal_gas.JobackParameters +JobackRecord = ideal_gas.JobackRecord + +__all__ = [ + 'JobackParameters', + 'JobackRecord' +] diff --git a/feos/pcsaft.py b/feos/pcsaft.py new file mode 100644 index 000000000..47eacafa0 --- /dev/null +++ b/feos/pcsaft.py @@ -0,0 +1,27 @@ +from .feos import pcsaft + +BinaryRecord = pcsaft.BinaryRecord +BinarySegmentRecord = pcsaft.BinarySegmentRecord +ChemicalRecord = pcsaft.ChemicalRecord +DQVariants = pcsaft.DQVariants +Identifier = pcsaft.Identifier +IdentifierOption = pcsaft.IdentifierOption +PcSaftBinaryRecord = pcsaft.PcSaftBinaryRecord +PcSaftParameters = pcsaft.PcSaftParameters +PcSaftRecord = pcsaft.PcSaftRecord +PureRecord = pcsaft.PureRecord +SegmentRecor = pcsaft.SegmentRecord + +__all__ = [ + 'BinaryRecord', + 'BinarySegmentRecord', + 'ChemicalRecord', + 'DQVariants', + 'Identifier', + 'IdentifierOption', + 'PcSaftBinaryRecord', + 'PcSaftParameters', + 'PcSaftRecord', + 'PureRecord', + 'SegmentRecord', +] diff --git a/feos/pets.py b/feos/pets.py new file mode 100644 index 000000000..1c55e707b --- /dev/null +++ b/feos/pets.py @@ -0,0 +1,19 @@ +from .feos import pets + +BinaryRecord = pets.BinaryRecord +ChemicalRecord = pets.ChemicalRecord +Identifier = pets.Identifier +IdentifierOption = pets.IdentifierOption +PetsParameters = pets.PetsParameters +PetsRecord = pets.PetsRecord +PureRecord = pets.PureRecord + +__all__ = [ + 'BinaryRecord', + 'ChemicalRecord', + 'Identifier', + 'IdentifierOption', + 'PetsParameters', + 'PetsRecord', + 'PureRecord', +] diff --git a/feos/saftvrqmie.py b/feos/saftvrqmie.py new file mode 100644 index 000000000..2c92b59e2 --- /dev/null +++ b/feos/saftvrqmie.py @@ -0,0 +1,19 @@ +from .feos import saftvrqmie + +BinaryRecord = saftvrqmie.BinaryRecord +FeynmanHibbsOrder = saftvrqmie.FeynmanHibbsOrder +Identifier = saftvrqmie.Identifier +IdentifierOption = saftvrqmie.IdentifierOption +PureRecord = saftvrqmie.PureRecord +SaftVRQMieParameters = saftvrqmie.SaftVRQMieParameters +SaftVRQMieRecord = saftvrqmie.SaftVRQMieRecord + +__all__ = [ + 'BinaryRecord', + 'FeynmanHibbsOrder', + 'Identifier', + 'IdentifierOption', + 'PureRecord', + 'SaftVRQMieParameters', + 'SaftVRQMieRecord', +] diff --git a/feos/si.py b/feos/si.py index ef9ca55c3..2c381a3f0 100644 --- a/feos/si.py +++ b/feos/si.py @@ -1,78 +1,77 @@ -from feos import feos -import sys +from .feos import quantity -AMPERE = feos.quantity.AMPERE -AMU = feos.quantity.AMU -ANGSTROM = feos.quantity.ANGSTROM -ATTO = feos.quantity.ATTO -AU = feos.quantity.AU -BAR = feos.quantity.BAR -CALORIE = feos.quantity.CALORIE -CANDELA = feos.quantity.CANDELA -CELSIUS = feos.quantity.CELSIUS -CENTI = feos.quantity.CENTI -CLIGHT = feos.quantity.CLIGHT -COULOMB = feos.quantity.COULOMB -DAY = feos.quantity.DAY -DEBYE = feos.quantity.DEBYE -DECA = feos.quantity.DECA -DECI = feos.quantity.DECI -DEGREES = feos.quantity.DEGREES -DVCS = feos.quantity.DVCS -EXA = feos.quantity.EXA -FARAD = feos.quantity.FARAD -FEMTO = feos.quantity.FEMTO -G = feos.quantity.G -GIGA = feos.quantity.GIGA -GRAM = feos.quantity.GRAM -HECTO = feos.quantity.HECTO -HENRY = feos.quantity.HENRY -HERTZ = feos.quantity.HERTZ -HOUR = feos.quantity.HOUR -JOULE = feos.quantity.JOULE -KB = feos.quantity.KB -KCD = feos.quantity.KCD -KELVIN = feos.quantity.KELVIN -KILO = feos.quantity.KILO -KILOGRAM = feos.quantity.KILOGRAM -LITER = feos.quantity.LITER -MEGA = feos.quantity.MEGA -METER = feos.quantity.METER -MICRO = feos.quantity.MICRO -MILLI = feos.quantity.MILLI -MINUTE = feos.quantity.MINUTE -MOL = feos.quantity.MOL -NANO = feos.quantity.NANO -NAV = feos.quantity.NAV -NEWTON = feos.quantity.NEWTON -OHM = feos.quantity.OHM -PASCAL = feos.quantity.PASCAL -PETA = feos.quantity.PETA -PICO = feos.quantity.PICO -PLANCK = feos.quantity.PLANCK -QE = feos.quantity.QE -QUECTO = feos.quantity.QUECTO -QUETTA = feos.quantity.QUETTA -RADIANS = feos.quantity.RADIANS -RGAS = feos.quantity.RGAS -RONNA = feos.quantity.RONNA -RONTO = feos.quantity.RONTO -SECOND = feos.quantity.SECOND -SIArray1 = feos.quantity.SIArray1 -SIArray2 = feos.quantity.SIArray2 -SIArray3 = feos.quantity.SIArray3 -SIArray4 = feos.quantity.SIArray4 -SIEMENS = feos.quantity.SIEMENS -SINumber = feos.quantity.SINumber -TERA = feos.quantity.TERA -TESLA = feos.quantity.TESLA -VOLT = feos.quantity.VOLT -WATT = feos.quantity.WATT -WEBER = feos.quantity.WEBER -YOCTO = feos.quantity.YOCTO -YOTTA = feos.quantity.YOTTA -ZEPTO = feos.quantity.ZEPTO -ZETTA = feos.quantity.ZETTA +AMPERE = quantity.AMPERE +AMU = quantity.AMU +ANGSTROM = quantity.ANGSTROM +ATTO = quantity.ATTO +AU = quantity.AU +BAR = quantity.BAR +CALORIE = quantity.CALORIE +CANDELA = quantity.CANDELA +CELSIUS = quantity.CELSIUS +CENTI = quantity.CENTI +CLIGHT = quantity.CLIGHT +COULOMB = quantity.COULOMB +DAY = quantity.DAY +DEBYE = quantity.DEBYE +DECA = quantity.DECA +DECI = quantity.DECI +DEGREES = quantity.DEGREES +DVCS = quantity.DVCS +EXA = quantity.EXA +FARAD = quantity.FARAD +FEMTO = quantity.FEMTO +G = quantity.G +GIGA = quantity.GIGA +GRAM = quantity.GRAM +HECTO = quantity.HECTO +HENRY = quantity.HENRY +HERTZ = quantity.HERTZ +HOUR = quantity.HOUR +JOULE = quantity.JOULE +KB = quantity.KB +KCD = quantity.KCD +KELVIN = quantity.KELVIN +KILO = quantity.KILO +KILOGRAM = quantity.KILOGRAM +LITER = quantity.LITER +MEGA = quantity.MEGA +METER = quantity.METER +MICRO = quantity.MICRO +MILLI = quantity.MILLI +MINUTE = quantity.MINUTE +MOL = quantity.MOL +NANO = quantity.NANO +NAV = quantity.NAV +NEWTON = quantity.NEWTON +OHM = quantity.OHM +PASCAL = quantity.PASCAL +PETA = quantity.PETA +PICO = quantity.PICO +PLANCK = quantity.PLANCK +QE = quantity.QE +QUECTO = quantity.QUECTO +QUETTA = quantity.QUETTA +RADIANS = quantity.RADIANS +RGAS = quantity.RGAS +RONNA = quantity.RONNA +RONTO = quantity.RONTO +SECOND = quantity.SECOND +SIArray1 = quantity.SIArray1 +SIArray2 = quantity.SIArray2 +SIArray3 = quantity.SIArray3 +SIArray4 = quantity.SIArray4 +SIEMENS = quantity.SIEMENS +SINumber = quantity.SINumber +TERA = quantity.TERA +TESLA = quantity.TESLA +VOLT = quantity.VOLT +WATT = quantity.WATT +WEBER = quantity.WEBER +YOCTO = quantity.YOCTO +YOTTA = quantity.YOTTA +ZEPTO = quantity.ZEPTO +ZETTA = quantity.ZETTA __all__ = [ 'AMPERE', diff --git a/feos/uvtheory.py b/feos/uvtheory.py new file mode 100644 index 000000000..c8591f54c --- /dev/null +++ b/feos/uvtheory.py @@ -0,0 +1,23 @@ +from .feos import uvtheory + +BinaryRecord = uvtheory.BinaryRecord +ChemicalRecord = uvtheory.ChemicalRecord +Identifier = uvtheory.Identifier +IdentifierOption = uvtheory.IdentifierOption +Perturbation = uvtheory.Perturbation +PureRecord = uvtheory.PureRecord +UVParameters = uvtheory.UVParameters +UVRecord = uvtheory.UVRecord +VirialOrder = uvtheory.VirialOrder + +__all__ = [ + 'BinaryRecord', + 'ChemicalRecord', + 'Identifier', + 'IdentifierOption', + 'Perturbation', + 'PureRecord', + 'UVParameters', + 'UVRecord', + 'VirialOrder', +] diff --git a/src/python/dft.rs b/src/python/dft.rs index 9a3bed231..94e25bddb 100644 --- a/src/python/dft.rs +++ b/src/python/dft.rs @@ -278,5 +278,6 @@ pub fn dft(_py: Python<'_>, m: &PyModule) -> PyResult<()> { pub fn estimator_dft(_py: Python<'_>, m: &PyModule) -> PyResult<()> { m.add_class::()?; m.add_class::()?; - m.add_class::() + m.add_class::()?; + m.add_class::() }