keyword stringclasses 7
values | repo_name stringlengths 8 98 | file_path stringlengths 4 244 | file_extension stringclasses 29
values | file_size int64 0 84.1M | line_count int64 0 1.6M | content stringlengths 1 84.1M ⌀ | language stringclasses 14
values |
|---|---|---|---|---|---|---|---|
3D | feos-org/feos | crates/feos/src/uvtheory/eos/wca/attractive_perturbation_uvb3.rs | .rs | 14,774 | 438 | use super::WeeksChandlerAndersen;
use super::attractive_perturbation::one_fluid_properties;
use super::hard_sphere::{
WCA_CONSTANTS_ETA_A_UVB3, WCA_CONSTANTS_ETA_B_UVB3, dimensionless_diameter_q_wca,
};
use crate::uvtheory::parameters::*;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
use std... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/wca/attractive_perturbation.rs | .rs | 16,309 | 474 | use super::WeeksChandlerAndersen;
use super::hard_sphere::dimensionless_diameter_q_wca;
use crate::uvtheory::parameters::*;
use feos_core::StateHD;
use nalgebra::DVector;
use num_dual::DualNum;
use std::f64::consts::PI;
const C_WCA: [[f64; 6]; 6] = [
[
-0.2622378162,
0.6585817423,
5.5318022... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/wca/reference_perturbation.rs | .rs | 3,727 | 100 | use super::WeeksChandlerAndersen;
use super::hard_sphere::{
dimensionless_diameter_q_wca, packing_fraction, packing_fraction_a, packing_fraction_b,
};
use crate::uvtheory::parameters::*;
use feos_core::StateHD;
use num_dual::DualNum;
use std::f64::consts::PI;
#[derive(Debug, Clone)]
pub(super) struct ReferencePert... | Rust |
3D | feos-org/feos | crates/feos/src/uvtheory/eos/wca/reference_perturbation_uvb3.rs | .rs | 3,604 | 93 | use super::WeeksChandlerAndersen;
use super::hard_sphere::{
dimensionless_diameter_q_wca, packing_fraction, packing_fraction_a_uvb3,
packing_fraction_b_uvb3,
};
use crate::uvtheory::parameters::*;
use feos_core::StateHD;
use num_dual::DualNum;
use std::f64::consts::PI;
#[derive(Debug, Clone)]
pub(super) struct... | Rust |
3D | feos-org/feos | crates/feos/src/ideal_gas/dippr.rs | .rs | 11,206 | 299 | use feos_core::parameter::Parameters;
use feos_core::{FeosResult, IdealGas};
use nalgebra::DVector;
use num_dual::DualNum;
use quantity::{JOULE, KELVIN, KILO, MOL, MolarEntropy, Temperature};
use serde::{Deserialize, Serialize};
/// Parameters for DIPPR equations # 100, 107, and 127 for isobaric
/// heat capacities of... | Rust |
3D | feos-org/feos | crates/feos/src/ideal_gas/mod.rs | .rs | 158 | 6 | //! Collection of ideal gas models.
mod dippr;
mod joback;
pub use dippr::{Dippr, DipprParameters};
pub use joback::{Joback, JobackParameters, JobackRecord};
| Rust |
3D | feos-org/feos | crates/feos/src/ideal_gas/joback.rs | .rs | 13,930 | 423 | //! Implementation of the ideal gas heat capacity (de Broglie wavelength)
//! of [Joback and Reid, 1987](https://doi.org/10.1080/00986448708960487).
use feos_core::parameter::{FromSegments, Parameters};
use feos_core::{FeosResult, IdealGas, ReferenceSystem};
use nalgebra::DVector;
use num_dual::*;
use quantity::{MolarE... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/estimator.rs | .rs | 3,484 | 109 | //! The [`Estimator`] struct can be used to store multiple [`DataSet`]s for convenient parameter
//! optimization.
use super::{DataSet, FeosError, Loss};
use feos_core::Residual;
use ndarray::{Array1, ArrayView1, Axis, arr1, concatenate};
// use quantity::si::SIArray1;
use std::fmt;
use std::fmt::Display;
use std::fmt:... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/mod.rs | .rs | 1,051 | 40 | //! Utilities for working with experimental data.
use feos_core::{DensityInitialization, FeosError};
mod dataset;
pub use dataset::DataSet;
#[expect(clippy::module_inception)]
mod estimator;
pub use estimator::Estimator;
mod loss;
pub use loss::Loss;
// Properties
mod vapor_pressure;
pub use vapor_pressure::VaporPress... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/dataset.rs | .rs | 2,411 | 69 | //! The [`DataSet`] trait provides routines that can be used for
//! optimization of parameters of equations of state given
//! a `target` which can be values from experimental data or
//! other models.
use super::Loss;
use feos_core::{FeosError, Residual};
use ndarray::Array1;
use std::fmt;
/// Utilities for working ... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/thermal_conductivity.rs | .rs | 2,519 | 80 | use super::{DataSet, FeosError, Phase};
use feos_core::{DensityInitialization, EntropyScaling, ReferenceSystem, Residual, State};
use itertools::izip;
use ndarray::{Array1, arr1};
use quantity::{self, KELVIN, METER, Moles, Pressure, Temperature, WATT};
/// Store experimental thermal conductivity data.
#[derive(Clone)]... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/viscosity.rs | .rs | 2,429 | 80 | use super::{DataSet, FeosError, Phase};
use feos_core::{DensityInitialization, EntropyScaling, ReferenceSystem, Residual, State};
use itertools::izip;
use ndarray::{Array1, arr1};
use quantity::{MILLI, Moles, PASCAL, Pressure, SECOND, Temperature};
/// Store experimental viscosity data.
#[derive(Clone)]
pub struct Vis... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/diffusion.rs | .rs | 2,464 | 82 | use super::{DataSet, FeosError, Phase};
use feos_core::{DensityInitialization, EntropyScaling, ReferenceSystem, Residual, State};
use itertools::izip;
use ndarray::{Array1, arr1};
use quantity::{self, CENTI, METER, Moles, Pressure, SECOND, Temperature};
use typenum::P2;
/// Store experimental diffusion data.
#[derive(... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/vapor_pressure.rs | .rs | 3,508 | 107 | use super::{DataSet, FeosError};
use feos_core::{Contributions, PhaseEquilibrium, ReferenceSystem, Residual, SolverOptions, State};
use ndarray::{Array1, arr1};
use quantity::{PASCAL, Pressure, Temperature};
/// Store experimental vapor pressure data.
#[derive(Clone)]
pub struct VaporPressure {
pub target: Array1<... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/pt_data.rs | .rs | 171 | 10 | use feos_core::StateVec;
trait BulkPropertyCalculation {
fn name(&self) -> String;
fn calcualte(&self, states: StateVec) -> Array1<f64>;
}
pub struct PTData {}
| Rust |
3D | feos-org/feos | crates/feos/src/estimator/strategy.rs | .rs | 135 | 5 | use feos_core::{EquationOfState, IdealGas, Residual};
pub struct Strategy<R: Residual, I: IdealGas> {
eos: EquationOfState<R, I>
} | Rust |
3D | feos-org/feos | crates/feos/src/estimator/binary_vle.rs | .rs | 12,337 | 376 | use super::{DataSet, FeosError, Phase};
use feos_core::{
Contributions, DensityInitialization, PhaseDiagram, PhaseEquilibrium, ReferenceSystem,
Residual, State, TemperatureOrPressure,
};
use itertools::izip;
use ndarray::{Array1, ArrayView1, Axis, arr1, s};
use quantity::{_Dimensionless, MolarEnergy, Moles, PAS... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/loss.rs | .rs | 2,253 | 72 | use ndarray::Array1;
/// Functions to apply to residuals for robust regression.
///
/// These functions are applied to the resiudals as part of the `cost` function:
/// $\text{cost}(r) = \sqrt{f^2 \rho(z)}$,
/// where $r$ is the residual, $\rho$ is the loss function,
/// $f$ is the scaling factor, and $z = \frac{r^2}{... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/impl_dataset.rs | .rs | 10,165 | 332 | /// Store experimental vapor pressure data and compare to the equation of state.
#[derive(Clone)]
pub struct VaporPressure {
pub target: SIArray1,
temperature: SIArray1,
max_temperature: SINumber,
datapoints: usize,
std_parameters: Vec<f64>,
}
impl VaporPressure {
/// Create a new vapor pressur... | Rust |
3D | feos-org/feos | crates/feos/src/estimator/liquid_density.rs | .rs | 4,420 | 155 | use super::{DataSet, FeosError};
use feos_core::{
DensityInitialization, Molarweight, PhaseEquilibrium, ReferenceSystem, Residual, SolverOptions,
State,
};
use ndarray::{Array1, arr1};
use quantity::{KILOGRAM, METER, MassDensity, Moles, Pressure, Temperature};
use typenum::P3;
/// Liquid mass density data as f... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrmie/mod.rs | .rs | 354 | 9 | //! Statistical Associating Fluid Theory for Variable Range interactions of the generic Mie form (SAFT-VR Mie)
//!
//! [Lafitte et al. (2013)](https://doi.org/10.1063/1.4819786)
mod eos;
pub(crate) mod parameters;
pub use eos::{SaftVRMie, SaftVRMieOptions};
pub use parameters::{SaftVRMieBinaryRecord, SaftVRMieParamete... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrmie/parameters.rs | .rs | 19,006 | 617 | use crate::hard_sphere::{HardSphereProperties, MonomerShape};
use feos_core::parameter::{CombiningRule, Parameters, PureRecord};
use nalgebra::{DMatrix, DVector};
use num_dual::DualNum;
use num_traits::Zero;
use serde::{Deserialize, Serialize};
/// 10-point Gauss-Legendre quadrature [position, weight]
const GLQ10: [[f... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrmie/eos/mod.rs | .rs | 4,996 | 151 | use super::parameters::{SaftVRMieAssociationRecord, SaftVRMieParameters, SaftVRMiePars};
use crate::association::{Association, AssociationStrength};
use crate::hard_sphere::{HardSphere, HardSphereProperties};
use feos_core::{Molarweight, ResidualDyn, StateHD, Subset};
use nalgebra::DVector;
use num_dual::DualNum;
use q... | Rust |
3D | feos-org/feos | crates/feos/src/saftvrmie/eos/dispersion.rs | .rs | 14,613 | 388 | use crate::saftvrmie::parameters::SaftVRMiePars;
use feos_core::StateHD;
use nalgebra::{DMatrix, DVector};
use num_dual::{Dual, DualNum};
use num_traits::Zero;
use std::f64::consts::{FRAC_PI_6, PI};
#[derive(Debug)]
pub struct Properties<D> {
/// Temperature dependent diameter
diameter: DVector<D>,
/// tot... | Rust |
3D | feos-org/feos | crates/feos/benches/state_properties.rs | .rs | 4,371 | 136 | #![allow(clippy::type_complexity)]
use criterion::{Criterion, criterion_group, criterion_main};
use feos::core::parameter::IdentifierOption;
use feos::core::{Contributions, Residual, State};
use feos::pcsaft::{PcSaft, PcSaftParameters};
use nalgebra::{DVector, dvector};
use quantity::*;
/// Evaluate a property of a st... | Rust |
3D | feos-org/feos | crates/feos/benches/state_creation.rs | .rs | 5,772 | 185 | #![allow(clippy::type_complexity)]
use criterion::{Criterion, criterion_group, criterion_main};
use feos::core::{
Contributions, DensityInitialization, PhaseEquilibrium, Residual, State, TemperatureOrPressure,
parameter::IdentifierOption,
};
use feos::pcsaft::{PcSaft, PcSaftParameters};
use nalgebra::DVector;
u... | Rust |
3D | feos-org/feos | crates/feos/benches/dual_numbers.rs | .rs | 8,062 | 227 | //! Benchmarks for the evaluation of the Helmholtz energy function
//! for a given `StateHD` for different types of dual numbers.
//! These should give an idea about the expected slow-down depending
//! on the dual number type used without the overhead of the `State`
//! creation.
use criterion::{Criterion, criterion_g... | Rust |
3D | feos-org/feos | crates/feos/benches/dft_pore.rs | .rs | 4,373 | 133 | //! Benchmarks for the calculation of density profiles
//! in pores at different conditions.
use criterion::{Criterion, criterion_group, criterion_main};
use feos::core::parameter::IdentifierOption;
use feos::core::{PhaseEquilibrium, State, StateBuilder};
use feos::dft::adsorption::{ExternalPotential, Pore1D, PoreSpeci... | Rust |
3D | feos-org/feos | crates/feos/benches/dual_numbers_saftvrmie.rs | .rs | 6,598 | 175 | //! Benchmarks for the evaluation of the Helmholtz energy function
//! for a given `StateHD` for different types of dual numbers.
//! These should give an idea about the expected slow-down depending
//! on the dual number type used without the overhead of the `State`
//! creation.
use criterion::{Criterion, criterion_g... | Rust |
3D | feos-org/feos | crates/feos/benches/contributions.rs | .rs | 3,299 | 91 | //! Benchmarks for the evaluation of the first derivative of the
//! Helmholtz energy function for various binary mixtures.
//! The mixtures contain fluids of different polarities that are
//! modeled using additional Helmholtz energy contributions.
//! It is supposed to demonstrate the expected reduction in
//! perfor... | Rust |
3D | feos-org/feos | crates/feos/tests/main.rs | .rs | 129 | 7 | #[cfg(feature = "gc_pcsaft")]
mod gc_pcsaft;
#[cfg(feature = "pcsaft")]
mod pcsaft;
#[cfg(feature = "saftvrmie")]
mod saftvrmie;
| Rust |
3D | feos-org/feos | crates/feos/tests/gc_pcsaft/mod.rs | .rs | 21 | 3 | mod binary;
mod dft;
| Rust |
3D | feos-org/feos | crates/feos/tests/gc_pcsaft/binary.rs | .rs | 2,746 | 80 | use approx::assert_relative_eq;
#[cfg(feature = "dft")]
use feos::gc_pcsaft::GcPcSaftFunctional;
use feos::gc_pcsaft::{GcPcSaft, GcPcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{Contributions, FeosResult, State};
use nalgebra::dvector;
use quantity::{KELVIN, METER, MOL};
#[test]
fn test... | Rust |
3D | feos-org/feos | crates/feos/tests/gc_pcsaft/dft.rs | .rs | 8,502 | 263 | #![allow(clippy::excessive_precision)]
#![cfg(feature = "dft")]
use approx::assert_relative_eq;
use feos::gc_pcsaft::{GcPcSaft, GcPcSaftFunctional, GcPcSaftParameters};
use feos_core::parameter::{ChemicalRecord, Identifier, IdentifierOption, SegmentRecord};
use feos_core::{PhaseEquilibrium, State, StateBuilder, Verbosi... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/mod.rs | .rs | 150 | 9 | mod critical_point;
mod dft;
mod properties;
mod stability_analysis;
mod state_creation_mixture;
mod state_creation_pure;
mod tp_flash;
mod vle_pure;
| Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/tp_flash.rs | .rs | 2,063 | 66 | use approx::assert_relative_eq;
use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{Contributions, FeosResult, PhaseEquilibrium, SolverOptions};
use nalgebra::dvector;
use quantity::*;
use std::error::Error;
fn read_params(components: Vec<&str>) -> FeosResult<PcSaf... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/state_creation_mixture.rs | .rs | 4,391 | 138 | use approx::assert_relative_eq;
use feos::ideal_gas::{Joback, JobackParameters};
use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{Contributions, EquationOfState, FeosResult, StateBuilder};
use nalgebra::dvector;
use quantity::*;
use std::error::Error;
fn propane... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/properties.rs | .rs | 1,541 | 55 | use approx::assert_relative_eq;
use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{Residual, StateBuilder};
use nalgebra::dvector;
use quantity::*;
use std::error::Error;
#[test]
fn test_dln_phi_dp() -> Result<(), Box<dyn Error>> {
let params = PcSaftParameter... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/dft.rs | .rs | 13,894 | 368 | #![allow(clippy::excessive_precision)]
#![cfg(feature = "dft")]
use approx::assert_relative_eq;
use feos::hard_sphere::FMTVersion;
use feos::ideal_gas::{Joback, JobackParameters};
use feos::pcsaft::{PcSaft, PcSaftFunctional, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{Contributions, E... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/vle_pure.rs | .rs | 2,488 | 81 | use approx::assert_relative_eq;
use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{Contributions, PhaseEquilibrium, SolverOptions};
use quantity::*;
use std::error::Error;
#[test]
fn vle_pure_temperature() -> Result<(), Box<dyn Error>> {
let params = PcSaftPar... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/critical_point.rs | .rs | 1,492 | 49 | use approx::assert_relative_eq;
use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::State;
use feos_core::parameter::IdentifierOption;
use nalgebra::dvector;
use quantity::*;
use std::error::Error;
#[test]
fn test_critical_point_pure() -> Result<(), Box<dyn Error>> {
let params = PcSaftParameters::from_js... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/stability_analysis.rs | .rs | 1,529 | 52 | use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{DensityInitialization, PhaseEquilibrium, SolverOptions, State};
use nalgebra::dvector;
use quantity::*;
use std::error::Error;
#[test]
fn test_stability_analysis() -> Result<(), Box<dyn Error>> {
let params = ... | Rust |
3D | feos-org/feos | crates/feos/tests/pcsaft/state_creation_pure.rs | .rs | 13,218 | 444 | use approx::assert_relative_eq;
use feos::ideal_gas::{Joback, JobackParameters};
use feos::pcsaft::{PcSaft, PcSaftParameters};
use feos_core::parameter::IdentifierOption;
use feos_core::{
Contributions, EquationOfState, FeosResult, PhaseEquilibrium, State, StateBuilder, Total,
};
use quantity::*;
use std::error::Er... | Rust |
3D | feos-org/feos | crates/feos/tests/saftvrmie/mod.rs | .rs | 25 | 2 | mod critical_properties;
| Rust |
3D | feos-org/feos | crates/feos/tests/saftvrmie/critical_properties.rs | .rs | 3,184 | 65 | use approx::assert_relative_eq;
use feos::saftvrmie::{SaftVRMie, test_utils};
use feos_core::{SolverOptions, State};
use quantity::*;
use std::collections::HashMap;
/// Critical data reported in Lafitte et al.
pub fn critical_data() -> HashMap<&'static str, (Temperature, Pressure, MassDensity)> {
let mut data = Ha... | Rust |
3D | feos-org/feos | examples/pc_saft_phase_diagram_to_dict.ipynb | .ipynb | 256,739 | 716 | {
"cells": [
{
"cell_type": "markdown",
"id": "fa749966-5842-432a-8760-5d98ac6b0671",
"metadata": {},
"source": [
"# The `to_dict` method for `PhaseDiagram` and `StateVec` objects\n",
"\n",
"The `to_dict` method returns a Python dictionary containing a selection of properties.\n",
"It can... | Unknown |
3D | feos-org/feos | examples/pcsaft_phase_diagram.ipynb | .ipynb | 159,340 | 584 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Pure substance phase diagrams\n",
"\n",
"## Goal of this notebook\n",
"\n",
"- Learn how to generate and work with phase diagrams.\n",
"- Learn what `PhaseEquilibrium` objects are and how to use them."
]
},
... | Unknown |
3D | feos-org/feos | examples/pcsaft_entropy_scaling.ipynb | .ipynb | 103,392 | 636 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Entropy scaling of pure substances\n",
"\n",
"## Goal\n",
"\n",
"- Learn how to compute dynamic properties (viscosity in this example)\n",
"- Compare substance specific parameters against homo-segmented group cont... | Unknown |
3D | feos-org/feos | examples/core_working_with_units.ipynb | .ipynb | 15,904 | 533 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Working with SI-units\n",
"\n",
"## Goal\n",
"\n",
"> Learn how to work with `SINumber` and `SIArray` objects which represent physical quantities, i.e. one or more floating point numbers with an associated unit.\n",
... | Unknown |
3D | feos-org/feos | examples/core_dual_numbers.ipynb | .ipynb | 21,918 | 486 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# On Dual Numbers in `FeOs`\n",
"\n",
"In `FeOs`, we use [generalized dual numbers](https://www.frontiersin.org/articles/10.3389/fceng.2021.758090/full) to compute partial derivatives of the Helmholtz energy.\n",
"In this n... | Unknown |
3D | feos-org/feos | examples/pets_eos_binary_caseI.ipynb | .ipynb | 187,283 | 286 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# PeTS Equation of State - Binary Mixture (Pseudo Pure Fluid)"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"Original publication of the _perturbation theory for truncated and shifted Lennard-Jones fl... | Unknown |
3D | feos-org/feos | examples/pcsaft_surface_tension.ipynb | .ipynb | 173,492 | 672 | {
"cells": [
{
"cell_type": "markdown",
"id": "135dd79e",
"metadata": {},
"source": [
"# Surface tension using PC-SAFT Helmholtz energy functionals\n",
"\n",
"## Goal of this notebook\n",
"\n",
"- Learn how to compute the surface tension for a planar interface using the PC-SAFT functi... | Unknown |
3D | feos-org/feos | examples/lj_models.ipynb | .ipynb | 278,305 | 783 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Comparison of equations of state for model fluids\n",
"\n",
"In this notebook, we take a look at various model fluid equations of state and compare them.\n",
"These EoS are:\n",
"\n",
"- The PeTS equation of state... | Unknown |
3D | feos-org/feos | examples/core_user_defined_eos.ipynb | .ipynb | 295,487 | 1,280 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Implementing an equation of state in python\n",
"\n",
"> In `FeOs`, you can implement your equation of state in python, register it to the Rust backend, and compute properties and phase equilbria as if you implemented it in R... | Unknown |
3D | feos-org/feos | examples/pcsaft_working_with_parameters.ipynb | .ipynb | 43,095 | 1,328 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Working with parameters\n",
"\n",
"## Goal\n",
"\n",
"- Read in parameters for pure substances and mixtures from json files, and\n",
"- create parameters for pure substances and mixtures within Python.\n",
"- ... | Unknown |
3D | feos-org/feos | examples/gc_pcsaft_functional.ipynb | .ipynb | 225,374 | 210 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# The (heterosegmented) group contribution PC-SAFT functional\n",
"In segment-based Helmholtz energy functionals like the one corresponding to the heterosegmented gc PC-SAFT equation of state, the spatial distribution of individual... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/hydrogen_deuterium_binary.ipynb | .ipynb | 100,758 | 366 | {
"cells": [
{
"cell_type": "markdown",
"id": "d29be20b-79b2-48a0-a333-c1af140b3287",
"metadata": {},
"source": [
"# Surface tension calculations using DFT for Deuterium-Hydrogen mixtures\n",
"Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon and ... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/hydrogen_neon_binary.ipynb | .ipynb | 105,664 | 396 | {
"cells": [
{
"cell_type": "markdown",
"id": "01dcbd2f-39fb-4d59-a7e7-5b113098ab53",
"metadata": {},
"source": [
"# Surface tension calculations using DFT for Hydrogen-Neon mixtures\n",
"Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon and their... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/hydrogen_fh1_vs_fh2.ipynb | .ipynb | 37,453 | 187 | {
"cells": [
{
"cell_type": "markdown",
"id": "06b263a1-b920-4b97-9bdf-238a87893e92",
"metadata": {},
"source": [
"# Surface tension calculations using DFT for Hydrogen\n",
"Comparing Feynman-Hibbs corrections to first and second order"
]
},
{
"cell_type": "code",
"execution_count": ... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/quantum_fluid_dft.ipynb | .ipynb | 33,524 | 291 | {
"cells": [
{
"cell_type": "markdown",
"id": "06b263a1-b920-4b97-9bdf-238a87893e92",
"metadata": {},
"source": [
"# Surface tension calculations using DFT for fluids experiencing quantum effects \n",
"Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, ... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/radial_distribution_function.ipynb | .ipynb | 143,597 | 628 | {
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"id": "66146e02-48f2-4b2d-b2e3-50bda5cf345f",
"metadata": {},
"outputs": [],
"source": [
"from feos import *\n",
"from feos.dft import *\n",
"from feos.saftvrqmie import *\n",
"\n",
"import si_units as si\n",
"import ... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/deuterium_helium_binary.ipynb | .ipynb | 123,588 | 492 | {
"cells": [
{
"cell_type": "markdown",
"id": "535e17ea-fe17-47c0-9b56-358f3f5541fa",
"metadata": {},
"source": [
"# Surface tension calculations using DFT for Helium-Deuterium mixtures\n",
"Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon and th... | Unknown |
3D | feos-org/feos | examples/saftvrqmie/hydrogen_helium_binary.ipynb | .ipynb | 113,541 | 494 | {
"cells": [
{
"cell_type": "markdown",
"id": "0b894b1b-ea24-4039-9aea-b034f01c8da2",
"metadata": {},
"source": [
"# Surface tension calculations using DFT for Helium-Para-Hydrogen mixtures\n",
"Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon an... | Unknown |
3D | feos-org/feos | examples/pcsaft/PhaseDiagramBinary.ipynb | .ipynb | 470,176 | 431 | {
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from feos.eos import *\n",
"from feos import *\n",
"\n",
"import si_units as si\n",
"import matplotlib.pyplot as plt\n",
"import numpy as np"
]
},
{
"cell_type": "mar... | Unknown |
3D | feos-org/feos | examples/pcsaft/pore_geometry.ipynb | .ipynb | 81,371 | 178 | {
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from feos.dft import *\n",
"from feos.pcsaft import PcSaftParameters\n",
"\n",
"import si_units as si\n",
"import matplotlib.pyplot as plt\n",
"import numpy as np"
]
},
... | Unknown |
3D | feos-org/feos | examples/pcsaft/fea_adsorption.ipynb | .ipynb | 66,212 | 231 | {
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from feos.dft import ExternalPotential, HelmholtzEnergyFunctional, Adsorption1D, Geometry, Pore1D, State\n",
"from feos.pcsaft import PcSaftParameters\n",
"from si_units import ANGSTROM, K... | Unknown |
3D | feos-org/feos | examples/pcsaft/Entropy Scaling.ipynb | .ipynb | 68,563 | 612 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Entropy scaling of pure substances\n",
"\n",
"## Goal\n",
"\n",
"- Learn how to compute dynamic properties (viscosity in this example)\n",
"- Compare substance specific parameters against homo-segmented group cont... | Unknown |
3D | feos-org/feos | examples/pcsaft/adsorption_isotherms.ipynb | .ipynb | 423,308 | 626 | {
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"metadata": {},
"outputs": [],
"source": [
"from feos.dft import *\n",
"from feos import StateVec, PhaseEquilibrium, State\n",
"from feos.parameters import Parameters\n",
"\n",
"import matplotlib.pyplot as plt\n",
"impor... | Unknown |
3D | feos-org/feos | examples/pcsaft/parameter_adjustment/adjust_viscosity_correlation.ipynb | .ipynb | 42,906 | 364 | {
"cells": [
{
"cell_type": "markdown",
"id": "d2e9adfb-9962-40f7-8265-4861621e757e",
"metadata": {},
"source": [
"# Adjusting correlation parameters for entropy scaling of viscosity"
]
},
{
"cell_type": "markdown",
"id": "4b54ad7f-d2ee-478c-8dd3-aebb2addec81",
"metadata": {},
"sou... | Unknown |
3D | feos-org/feos | examples/pcsaft/parameter_adjustment/adjust_kij.ipynb | .ipynb | 171,306 | 634 | {
"cells": [
{
"cell_type": "markdown",
"id": "2a6eb367-6205-4244-a6cd-da994342e3d5",
"metadata": {},
"source": [
"# Adjusting PC-SAFT binary $k_{ij}$ parameter "
]
},
{
"cell_type": "markdown",
"id": "eb4e4769-2ea1-4241-a64f-742cd9147b82",
"metadata": {},
"source": [
"## Goal\... | Unknown |
3D | feos-org/feos | examples/pcsaft/parameter_adjustment/adjust_non_polar_non_asssociating.ipynb | .ipynb | 86,914 | 435 | {
"cells": [
{
"cell_type": "markdown",
"id": "d2e9adfb-9962-40f7-8265-4861621e757e",
"metadata": {},
"source": [
"# Adjusting PC-SAFT parameters for a non-associating, non-polar substance"
]
},
{
"cell_type": "markdown",
"id": "4b54ad7f-d2ee-478c-8dd3-aebb2addec81",
"metadata": {},
... | Unknown |
3D | feos-org/feos | examples/saftvrmie/validate_lafitte.ipynb | .ipynb | 552,836 | 1,012 | {
"cells": [
{
"cell_type": "code",
"execution_count": 1,
"id": "6150a26e-767d-4735-ba5a-ee097684c917",
"metadata": {},
"outputs": [],
"source": [
"from feos import *\n",
"from feos.parameters import *\n",
"\n",
"import si_units as si\n",
"import numpy as np\n",
"import pand... | Unknown |
3D | feos-org/feos | docs/rust_api.md | .md | 236 | 9 | # API
The documentation for the Rust crates is hosted on `docs.rs`.
- [`feos-core`](https://docs.rs/feos-core/latest/feos_core/)
- [`feos-dft`](https://docs.rs/feos-dft/latest/feos_dft/)
- [`feos`](https://docs.rs/feos/latest/feos/)
| Markdown |
3D | feos-org/feos | docs/installation.md | .md | 1,398 | 44 | # Installation
`````{tab-set}
````{tab-item} Python
{math}`\text{FeO}_\text{s}` is available on `PyPI`. You can install it using `pip`:
```
pip install feos
```
If you have a Rust compiler installed and want to have the latest development version (github `main` branch), you can build and install the python wheel via... | Markdown |
3D | feos-org/feos | docs/index.md | .md | 3,395 | 144 | ---
hide-toc: true
---
# Welcome to {math}`\text{FeO}_\text{s}`
{math}`\text{FeO}_\text{s}` is a **framework** for **thermodynamic equations of state** (EoS) and **classical density functional theory** (DFT).
It is written in **Rust** with a **Python** interface.
## Usage
`````{tab-set}
````{tab-item} Python
```pyt... | Markdown |
3D | feos-org/feos | docs/help_and_feedback.md | .md | 214 | 6 | # Help & Feedback
If you have feedback or need help, don't hesitate to contact us.
- Open an [issue](https://github.com/feos-org/feos/issues) on github.
- Join our [discord server](https://discord.gg/Wxfh7JUnWh). | Markdown |
3D | feos-org/feos | docs/conf.py | .py | 1,146 | 47 | import os
import sys
import feos
sys.path.append(os.path.abspath(os.path.join(__file__, "../..")))
sys.path.insert(0, os.path.abspath('.'))
# -- Project information -----------------------------------------------------
project = 'feos'
copyright = '2022, Gernot Bauer, Philipp Rehner'
author = 'Gernot Bauer, Philipp... | Python |
3D | feos-org/feos | docs/rustguide/index.md | .md | 3,611 | 65 | # Guide
Welcome to the {math}`\text{FeO}_\text{s}` Rust guide.
On the following pages we discuss the structure of the {math}`\text{FeO}_\text{s}` project and how to use, compile and extend it.
## Introduction
{math}`\text{FeO}_\text{s}` is primarily developed on Linux but it is tested and runs on Linux, macOS and Wi... | Markdown |
3D | feos-org/feos | docs/rustguide/core/index.md | .md | 1,383 | 37 | # `feos-core`
In this section, we discuss the `feos-core` crate.
We will learn how equations of state are abstracted using traits, how generalized (hyper-) dual numbers are utilized and how thermodynamic states and phase equilibria are defined.
## Setup
To setup your workspace, [fork](https://docs.github.com/en/get-... | Markdown |
3D | feos-org/feos | docs/tutorials/index.md | .md | 271 | 12 | # Tutorials
You can find each of the tutorials below as jupyter notebook in the github repository in the [`examples` folder](https://github.com/feos-org/feos/tree/main/examples).
```{eval-rst}
.. toctree::
:maxdepth: 2
utility/index
eos/index
dft/index
``` | Markdown |
3D | feos-org/feos | docs/tutorials/eos/pcsaft_phase_diagram.ipynb | .ipynb | 159,346 | 584 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Pure substance phase diagrams\n",
"\n",
"## Goal of this notebook\n",
"\n",
"- Learn how to generate and work with phase diagrams.\n",
"- Learn what `PhaseEquilibrium` objects are and how to use them."
]
},
... | Unknown |
3D | feos-org/feos | docs/tutorials/eos/pcsaft_entropy_scaling.ipynb | .ipynb | 103,404 | 636 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Entropy scaling of pure substances\n",
"\n",
"## Goal\n",
"\n",
"- Learn how to compute dynamic properties (viscosity in this example)\n",
"- Compare substance specific parameters against homo-segmented group cont... | Unknown |
3D | feos-org/feos | docs/tutorials/eos/index.md | .md | 179 | 12 | # Equations of state
```{eval-rst}
.. toctree::
:maxdepth: 1
pcsaft_working_with_parameters
pcsaft_phase_diagram
pcsaft_entropy_scaling
core_user_defined_eos
```
| Markdown |
3D | feos-org/feos | docs/tutorials/eos/core_user_defined_eos.ipynb | .ipynb | 295,505 | 1,280 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Implementing an equation of state in python\n",
"\n",
"> In `FeOs`, you can implement your equation of state in python, register it to the Rust backend, and compute properties and phase equilbria as if you implemented it in R... | Unknown |
3D | feos-org/feos | docs/tutorials/eos/pcsaft_working_with_parameters.ipynb | .ipynb | 43,658 | 1,344 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Working with parameters\n",
"\n",
"## Goal\n",
"\n",
"- Read in parameters for pure substances and mixtures from json files, and\n",
"- create parameters for pure substances and mixtures within Python.\n",
"- ... | Unknown |
3D | feos-org/feos | docs/tutorials/utility/core_working_with_units.ipynb | .ipynb | 15,904 | 533 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# Working with SI-units\n",
"\n",
"## Goal\n",
"\n",
"> Learn how to work with `SINumber` and `SIArray` objects which represent physical quantities, i.e. one or more floating point numbers with an associated unit.\n",
... | Unknown |
3D | feos-org/feos | docs/tutorials/utility/core_dual_numbers.ipynb | .ipynb | 21,918 | 486 | {
"cells": [
{
"cell_type": "markdown",
"metadata": {},
"source": [
"# On Dual Numbers in `FeOs`\n",
"\n",
"In `FeOs`, we use [generalized dual numbers](https://www.frontiersin.org/articles/10.3389/fceng.2021.758090/full) to compute partial derivatives of the Helmholtz energy.\n",
"In this n... | Unknown |
3D | feos-org/feos | docs/tutorials/utility/index.md | .md | 109 | 12 | # Utility
```{eval-rst}
.. toctree::
:maxdepth: 1
core_working_with_units
core_dual_numbers
```
| Markdown |
3D | feos-org/feos | docs/tutorials/dft/index.md | .md | 103 | 9 | # Density functional theory
```{eval-rst}
.. toctree::
:maxdepth: 1
pcsaft_surface_tension
```
| Markdown |
3D | feos-org/feos | docs/tutorials/dft/pcsaft_surface_tension.ipynb | .ipynb | 173,518 | 672 | {
"cells": [
{
"cell_type": "markdown",
"id": "135dd79e",
"metadata": {},
"source": [
"# Surface tension using PC-SAFT Helmholtz energy functionals\n",
"\n",
"## Goal of this notebook\n",
"\n",
"- Learn how to compute the surface tension for a planar interface using the PC-SAFT functi... | Unknown |
3D | feos-org/feos | docs/api/eos.md | .md | 1,954 | 94 | # Equations of state
The key data structure in FeOs is the `EquationOfState` class that contains all implemented equations of state.
The `State` and `PhaseEquilibrium` objects are used to define thermodynamic conditions and -- once created -- can be used to compute properties.
## The `EquationOfState` class
### Resi... | Markdown |
3D | feos-org/feos | docs/api/ad.md | .md | 3,570 | 80 | # Automatic differentiation
Automatic differentiation (AD) is used all throughout FeOs to calculate Helmholtz energy derivatives and Jacobians/Hessians for numerical solvers.
This section refers specifically to automatic (implicit) differentiation of phase equilibria with respect to model parameters that are crucial f... | Markdown |
3D | feos-org/feos | docs/api/dft.md | .md | 1,047 | 71 |
# Classical density functional theory
## The `HelmholtzEnergyFunctional` class
Implementations of Helmholtz energy functionals for DFT.
```{eval-rst}
.. currentmodule:: feos
.. autosummary::
:toctree: generated/
HelmholtzEnergyFunctional
```
```{eval-rst}
.. currentmodule:: feos
.. autosummary::
Hel... | Markdown |
3D | feos-org/feos | docs/api/index.md | .md | 196 | 13 | # API
All functions and classes in FeOS are exported at the package root. Here, they are grouped by application:
```{eval-rst}
.. toctree::
:maxdepth: 2
parameters
eos
dft
ad
``` | Markdown |
3D | feos-org/feos | docs/api/parameters.md | .md | 1,119 | 55 | # Parameter handling
In FeOs parameters can be read from JSON files or created manually by combining pure-component parameters and binary interaction parameters.
## `Parameters` and `GcParameters`
The core data types for parameter handling in FeOs are `Parameters` for regular component-specific parameters and `GcPar... | Markdown |
3D | feos-org/feos | docs/recipes/recipes_critical_point_pure.ipynb | .ipynb | 1,587 | 77 | {
"cells": [
{
"cell_type": "markdown",
"id": "2f323a90-1e4f-4a27-a495-38dbf8dad3e3",
"metadata": {},
"source": [
"# Critical point of a pure substance "
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "06f40029-24e4-4f91-b502-6b9265818ed8",
"metadata": {},
"outputs": []... | Unknown |
3D | feos-org/feos | docs/recipes/recipes_phase_equilibrium_pure.ipynb | .ipynb | 2,463 | 109 | {
"cells": [
{
"cell_type": "markdown",
"id": "2f323a90-1e4f-4a27-a495-38dbf8dad3e3",
"metadata": {},
"source": [
"# Phase equilibrium of a pure substance "
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "06f40029-24e4-4f91-b502-6b9265818ed8",
"metadata": {},
"outputs":... | Unknown |
3D | feos-org/feos | docs/recipes/recipes_p_sat_t_boil.ipynb | .ipynb | 2,100 | 97 | {
"cells": [
{
"cell_type": "markdown",
"id": "2f323a90-1e4f-4a27-a495-38dbf8dad3e3",
"metadata": {},
"source": [
"# Vapor pressure and boiling temperature of a pure substance "
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "06f40029-24e4-4f91-b502-6b9265818ed8",
"metadat... | Unknown |
3D | feos-org/feos | docs/recipes/recipes_surface_tension_diagram_pure.ipynb | .ipynb | 37,580 | 124 | {
"cells": [
{
"cell_type": "markdown",
"id": "2f323a90-1e4f-4a27-a495-38dbf8dad3e3",
"metadata": {},
"source": [
"# Surface tension diagram of a pure substance"
]
},
{
"cell_type": "code",
"execution_count": 1,
"id": "ef5e5353-7984-4a37-8035-20809c876817",
"metadata": {},
"outp... | Unknown |
3D | feos-org/feos | docs/recipes/index.md | .md | 554 | 28 | # Recipes
This section contains short code snippets for specific, commonly used tasks.
If you are looking for tutorials with explanations, see the [tutorials](/tutorials/index).
## Critical points and phase equilibria
```{eval-rst}
.. toctree::
:maxdepth: 1
recipes_critical_point_pure
recipes_p_sat_t_boil
... | Markdown |
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