first commit

2025-05-09 13:59:20 +02:00 · 2025-05-09 13:59:20 +02:00 · 300873ba7a
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--- a/.flake8
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 [flake8]
 # Specify the maximum allowed line length
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 # Ignore specific rules
 # For example, E501: Line too long, W503: Line break before binary operator
 ignore = E501, W503, W504, E226, E265
 # Exclude specific files or directories
 exclude = 
    .git,
    __pycache__,
    build,
    dist,
    .conda,
    tests/autogenerated_*
 # Enable specific plugins or options
 # Example: Enabling flake8-docstrings
 select = C,E,F,W,D
 # Specify custom error codes to ignore or enable
 per-file-ignores =
    tests/*: D
--- a/.gitignore
+++ b/.gitignore
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 backend/index/*
 __pycache__
 *.code-workspace
 *.egg.info
 /src/*.egg-info/*
 /dist/*
 .vscode
 .pytest_cache
 tests/autogenerated_*.py
--- a/CITATION.cff
+++ b/CITATION.cff
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 cff-version: 1.2.0
 title: Gaspype
 abstract: Gaspype is a performant library for thermodynamic calculations with ideal gases
 authors:
  - family-names: Kruse
    given-names: Nicolas
    orcid: "https://orcid.org/0000-0001-6758-2269"
    affiliation: "German Aerospace Center (DLR)"
    address: "Linder Höhe"
    city: Köln
 version: 0.11.2
 date-released: "2025-04-01"
 #identifiers:
 #  - description: This is the collection of archived snapshots of all versions of Gaspype
 #    type: doi
 #    value: ""
 license: MIT License
 repository-code: "https://github.com/DLR-Institute-of-Future-Fuels/gaspype"
--- a/21
+++ b/21
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 MIT License
 Copyright (c) 2025 Nicolas Kruse, German Aerospace Center (DLR)
 Permission is hereby granted, free of charge, to any person obtaining a copy
 of this software and associated documentation files (the "Software"), to deal
 in the Software without restriction, including without limitation the rights
 to use, copy, modify, merge, publish, distribute, sublicense, and/or sell
 copies of the Software, and to permit persons to whom the Software is
 furnished to do so, subject to the following conditions:
 The above copyright notice and this permission notice shall be included in all
 copies or substantial portions of the Software.
 THE SOFTWARE IS PROVIDED "AS IS", WITHOUT WARRANTY OF ANY KIND, EXPRESS OR
 IMPLIED, INCLUDING BUT NOT LIMITED TO THE WARRANTIES OF MERCHANTABILITY,
 FITNESS FOR A PARTICULAR PURPOSE AND NONINFRINGEMENT. IN NO EVENT SHALL THE
 AUTHORS OR COPYRIGHT HOLDERS BE LIABLE FOR ANY CLAIM, DAMAGES OR OTHER
 LIABILITY, WHETHER IN AN ACTION OF CONTRACT, TORT OR OTHERWISE, ARISING FROM,
 OUT OF OR IN CONNECTION WITH THE SOFTWARE OR THE USE OR OTHER DEALINGS IN THE
 SOFTWARE.
--- a/README.md
+++ b/README.md
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 # Gaspype
 The python package provides an performant library for thermodynamic calculations
 like equilibrium reactions for several hundred gas species and their mixtures -
 written in Python/Numpy.
 Species are treated as ideal gases. Therefore the application is limited to moderate
 pressures or high temperature applications.
 Its designed with goal to be portable to Numpy-style GPU frameworks like JAX and PyTorch.
 ## Key features
 - Tensor operations to prevent bottlenecks by the python interpreter
 - Immutable types
 - Elegant pythonic interface
 - Great readable and compact syntax when using this package
 - Good usability in Jupyter Notebook
 - High performance for multidimensional fluid arrays
 ## Installation
 Installation with pip:
 ``` bash
 pip install gaspype
 ```
 Installation with conda:
 ``` bash
 conda install gaspype
 ```
 Installation for developers with pip:
 ``` bash
 git clone https://github.com/DLR-Institute-of-Future-Fuels/gaspype
 pip install -e .[dev]
 ```
 ## Getting started
 Gaspype provides two main classes: ```fluid``` and ```elements```.
 ### Fluid
 A fluid class describes a mixture of molecular species and their individual molar amounts.
 ``` python
 import gaspype as gp
 fl = gp.fluid({'H2O': 1, 'H2': 2})
 fl
 ```
 ```
 Total            3.000e+00 mol
 H2O              33.33 %
 H2               66.67 %
 ```
 Its' functions provides thermodynamic, mass balance and ideal gas properties of the mixture.
 ``` python
 cp = fl.get_cp(t=800+273.15)
 mass = fl.get_mass()
 gas_volume = fl.get_v(t=800+273.15, p=1e5)
 ```
 The arguments can be provided as numpy-arrays:
 ``` python
 import numpy as np
 t_range = np.linspace(600, 800, 5) + 273.15
 fl.get_density(t=t_range, p=1e5)
 ```
 ```
 array([0.10122906, 0.09574625, 0.09082685, 0.08638827, 0.08236328])
 ```
 A ```fluid``` object can have multiple compositions. A multidimensional ```fluid``` object can be created for example by multiplication with a numpy array:
 ``` python
 fl2 = gp.fluid({'H2O': 1, 'N2': 2}) + \
      np.linspace(0, 10, 4) * gp.fluid({'H2': 1})
 fl2
 ```
 ```
 Total mol:
 array([ 3.        ,  6.33333333,  9.66666667, 13.        ])
 Species:
              H2        H2O         N2
 Molar fractions:
 array([[0.        , 0.33333333, 0.66666667],
       [0.52631579, 0.15789474, 0.31578947],
       [0.68965517, 0.10344828, 0.20689655],
       [0.76923077, 0.07692308, 0.15384615]])
 ```
 A fluid object can be converted to a pandas dataframe:
 ``` python
 import pandas as pd
 pd.DataFrame(list(fl2))
 ```
 |    | H2O | N2  |  H2 
 |----|-----|-----|-------
 |0   | 1.0 | 2.0 | 0.000000
 |1   | 1.0 | 2.0 | 3.333333
 |2   | 1.0 | 2.0 | 6.666667
 |3   | 1.0 | 2.0 | 10.000000
 The broadcasting behavior is not limited to 1D-arrays:
 ``` python
 fl3 = gp.fluid({'H2O': 1}) + \
      np.linspace(0, 10, 4) * gp.fluid({'H2': 1}) + \
      np.expand_dims(np.linspace(1, 3, 3), axis=1) * gp.fluid({'N2': 1})
 fl3
 ```
 ```
 Total mol:
 array([[ 2.        ,  5.33333333,  8.66666667, 12.        ],
       [ 3.        ,  6.33333333,  9.66666667, 13.        ],
       [ 4.        ,  7.33333333, 10.66666667, 14.        ]])
 Species:
              H2        H2O         N2
 Molar fractions:
 array([[[0.        , 0.5       , 0.5       ],
        [0.625     , 0.1875    , 0.1875    ],
        [0.76923077, 0.11538462, 0.11538462],
        [0.83333333, 0.08333333, 0.08333333]],
       [[0.        , 0.33333333, 0.66666667],
        [0.52631579, 0.15789474, 0.31578947],
        [0.68965517, 0.10344828, 0.20689655],
        [0.76923077, 0.07692308, 0.15384615]],
       [[0.        , 0.25      , 0.75      ],
        [0.45454545, 0.13636364, 0.40909091],
        [0.625     , 0.09375   , 0.28125   ],
        [0.71428571, 0.07142857, 0.21428571]]])
 ```
 In some cases not the molecular but the atomic composition is of interest. The ```elements``` class can be used for atom based balances and works similar:
 ``` python
 el = gp.elements({'N': 1, 'Cl': 2})
 el.get_mass()
 ```
 ```
 np.float64(0.08490700000000001)
 ```
 A ```elements``` object can be as well instantiated from a ```fluid``` object. Arithmetic operations between ```elements``` and ```fluid``` result in an ```elements``` object:
 ``` python
 el2 = gp.elements(fl) + el - 0.3 * fl
 el2
 ```
 ```
 Cl               2.000e+00 mol
 H                4.200e+00 mol
 N                1.000e+00 mol
 O                7.000e-01 mol
 ```
 Going from an atomic composition to an molecular composition is a little bit less straight forward, since there is no universal approach. One way is to calculate the thermodynamic equilibrium for a mixture:
 ``` python
 fs = gp.fluid_system('CH4, H2, CO, CO2, O2')
 el3 = gp.elements({'C': 1, 'H': 2, 'O':1}, fs)
 fl3 = gp.equilibrium(el3, t=800)
 fl3
 ```
 ```
 Total            1.204e+00 mol
 CH4              33.07 %
 H2               16.93 %
 CO               16.93 %
 CO2              33.07 %
 O2                0.00 %
 ```
 The ```equilibrium``` function can be called with a ```fluid``` or ```elements``` object as first argument. ```fluid``` and ```elements``` referencing a ```fluid_system``` object witch can be be set as shown above during the object instantiation. If not provided, a new one will be created automatically. Providing a ```fluid_system``` gives more control over which molecular species are included in derived ```fluid``` objects. Furthermore arithmetic operations between objects with the same ```fluid_system``` are potentially faster:
 ``` python
 fl3 + gp.fluid({'CH4': 1}, fs)
 ```
 ```
 Total            2.204e+00 mol
 CH4              63.44 %
 H2                9.24 %
 CO                9.24 %
 CO2              18.07 %
 O2                0.00 %
 ```
 Especially if the ```fluid_system``` of one of the operants has not a subset of molecular species of the other ```fluid_system``` a new ```fluid_system``` will be created for the operation which might degrade performance:
 ``` python
 fl3 + gp.fluid({'NH3': 1})
 ```
 ```
 Total            2.204e+00 mol
 CH4              18.07 %
 CO                9.24 %
 CO2              18.07 %
 H2                9.24 %
 NH3              45.38 %
 O2                0.00 %
 ```
--- a/pyproject.toml
+++ b/pyproject.toml
@ -0,0 +1,56 @@
 [project]
 name = "gaspype"
 version = "0.0.1"
 authors = [
  { name="Nicolas Kruse", email="nicolas.kruse@dlr.de" },
 ]
 description = "Performant library for thermodynamic calculations"
 readme = "README.md"
 requires-python = ">=3.10"
 classifiers = [
    "Programming Language :: Python :: 3",
    "License :: OSI Approved :: MIT License",
    "Operating System :: OS Independent",
 ]
 dependencies = [
  "pyyaml>6.0.2",
  "numpy>2.0.0",
  "scipy>1.12.0",
 ]
 [project.urls]
 Homepage = "https://github.com/DLR-Institute-of-Future-Fuels/gaspype"
 Issues = "https://github.com/DLR-Institute-of-Future-Fuels/gaspype/issues"
 [build-system]
 requires = ["setuptools>=61.0", "wheel"]
 build-backend = "setuptools.build_meta"
 [tool.setuptools.packages.find]
 where = ["src"]
 [tool.setuptools.package-data]
 gaspype = ["data/*.yaml"]
 [project.optional-dependencies]
 dev = [
    "flake8",
    "mypy",
    "pytest",
    "pandas",
 ]
 [tool.mypy]
 files = ["src"]
 strict = true
 warn_return_any = true
 warn_unused_configs = true
 check_untyped_defs = true
 no_implicit_optional = true
 show_error_codes = true
 [tool.pytest.ini_options]
 minversion = "6.0"
 addopts = "-ra -q"
 testpaths = ["tests"]
 pythonpath = ["src"]
--- a/src/gaspype/init.py
+++ b/src/gaspype/init.py
--- a/src/gaspype/data/atomic_prop.yaml
+++ b/src/gaspype/data/atomic_prop.yaml
@ -0,0 +1,90 @@
 atomic_weights:
  data:
    Ag: 107.8682
    Al: 26.9815384
    Ar: 39.95
    As: 74.921595
    Au: 196.96657
    B: 10.81
    Ba: 137.327
    Be: 9.0121831
    Bi: 208.9804
    Br: 79.904
    C: 12.011
    Ca: 40.078
    Cd: 112.414
    Ce: 140.116
    Cl: 35.45
    Co: 58.933194
    Cr: 51.9961
    Cs: 132.90545196
    Cu: 63.546
    Dy: 162.5
    Er: 167.259
    Eu: 151.964
    F: 18.998403163
    Fe: 55.845
    Ga: 69.723
    Gd: 157.25
    Ge: 72.63
    H: 1.008
    He: 4.002602
    Hf: 178.49
    Hg: 200.592
    Ho: 164.930328
    I: 126.90447
    In: 114.818
    Ir: 192.217
    K: 39.0983
    Kr: 83.798
    La: 138.90547
    Li: 6.94
    Lu: 174.9668
    Mg: 24.305
    Mn: 54.938043
    Mo: 95.95
    N: 14.007
    Na: 22.98976928
    Nb: 92.90637
    Nd: 144.242
    Ne: 20.1797
    Ni: 58.6934
    O: 15.999
    Os: 190.23
    P: 30.973761998
    Pa: 231.03588
    Pb: 207.2
    Pd: 106.42
    Pr: 140.90766
    Pt: 195.084
    Rb: 85.4678
    Re: 186.207
    Rh: 102.90549
    Ru: 101.07
    S: 32.06
    Sb: 121.76
    Sc: 44.955908
    Se: 78.971
    Si: 28.085
    Sm: 150.36
    Sn: 118.71
    Sr: 87.62
    Ta: 180.94788
    Tb: 158.925354
    Te: 127.6
    Th: 232.0377
    Ti: 47.867
    Tl: 204.38
    Tm: 168.934218
    U: 238.02891
    V: 50.9415
    W: 183.84
    Xe: 131.293
    Y: 88.90584
    Yb: 173.045
    Zn: 65.38
    Zr: 91.224
  note: Atomic weights values are used from CIAAW.when a single value is given. Available
    online athttp://www.ciaaw.org/atomic-weights.htmWhen a range of values is given
    in the CIAAW table, the "conventionalatomic weight" from the IUPAC Periodic Table
    is used. Availableonline at https://iupac.org/wp-content/uploads/2018/12/IUPAC_Periodic_Table-01Dec18.pdf
--- a/src/gaspype/data/therm_prop.yaml
+++ b/src/gaspype/data/therm_prop.yaml
--- a/src/gaspype/data/units.yaml
+++ b/src/gaspype/data/units.yaml
@ -0,0 +1,562 @@
 prefixes:
  - symbol: 'y'
    name: yocto
    value: 1.0e-24
  - symbol: z
    name: zepto
    value: 1.0e-21
  - symbol: a
    name: atto
    value: 1.0e-18
  - symbol: f
    name: femto
    value: 1.0e-15
  - symbol: p
    name: pico
    value: 1.0e-12
  - symbol: 'n'
    name: nano
    value: 1.0e-9
  - symbol: µ
    name: micro
    value: 1.0e-6
  - symbol: m
    name: milli
    value: 1.0e-3
  - symbol: c
    name: centi
    value: 1.0e-2
  - symbol: d
    name: deci
    value: 1.0e-2
  - symbol: da
    name: deca
    value: 1.0e+1
  - symbol: h
    name: hecto
    value: 1.0e+2
  - symbol: k
    name: kilo
    value: 1.0e+3
  - symbol: M
    name: mega
    value: 1.0e+6
  - symbol: G
    name: giga
    value: 1.0e+9
  - symbol: T
    name: tera
    value: 1.0e+12
  - symbol: P
    name: peta
    value: 1.0e+15
  - symbol: E
    name: exa
    value: 1.0e+18
  - symbol: Z
    name: zetta
    value: 1.0e+21
  - symbol: 'Y'
    name: yotta
    value: 1.0e+24
 units:
  - symbol: Pa
    alt_identifier: [pascal]
    si_base_unit:
      kg: 1
      m: -1
      s: -2
    typical_si_prefixes: [m, h, k, M, G]
    si_factor: 1.0
    usage: [pressure, strain]
  - symbol: 'N'
    alt_identifier: [newton]
    si_base_unit:
      kg: 1
      m: 1
      s: -2
    typical_si_prefixes: [m, k, M, G]
    si_factor: 1.0
    usage: [force]
  - symbol: lbf
    alt_identifier: [pound]
    si_base_unit:
      kg: 1
      m: 1
      s: -2
    si_factor: 4.4482
    usage: [force]
  - symbol: dyn
    alt_identifier: [dyne]
    si_base_unit:
      kg: 1
      m: 1
      s: -2
    typical_si_prefixes: []
    si_factor: 1.0e-5
    usage: [force]
  - symbol: atm
    alt_identifier: [atmosphere]
    si_base_unit:
      kg: 1
      m: -1
      s: -2
    typical_si_prefixes: []
    si_factor: 101325.0
    usage: [pressure]
  - symbol: t
    alt_identifier: [ton]
    si_base_unit:
      kg: 1
    typical_si_prefixes: []
    si_factor: 1000.0
    usage: [mass]
  - symbol: u
    alt_identifier: [atomic mass unit]
    si_base_unit:
      kg: 1
    typical_si_prefixes: []
    si_factor: 1.66053906660e-27
    usage: [mass]
  - symbol: g
    alt_identifier: [gram]
    si_base_unit:
      kg: 1
    typical_si_prefixes: [k]
    si_factor: 0.001
    usage: [mass]
  - symbol: bar
    alt_identifier: [bar]
    si_base_unit:
      kg: 1
      m: -1
      s: -2
    typical_si_prefixes: []
    si_factor: 100000.0
    usage: [pressure]
  - symbol: kgf
    alt_identifier: [kilogram-force]
    si_base_unit:
      kg: 1
      m: 1
      s: -2
    typical_si_prefixes: []
    si_factor: 9.80665
    usage: [force]
  - symbol: psi
    alt_identifier: [pound-force per square inch]
    si_base_unit:
      kg: 1
      m: -1
      s: -2
    typical_si_prefixes: []
    si_factor: 6894.75729
    usage: [pressure]
  - symbol: oz
    alt_identifier: [ounce]
    si_base_unit:
      kg: 1
    typical_si_prefixes: []
    si_factor: 0.0283495
    usage: [mass]
  - symbol: carat
    alt_identifier: [carat]
    si_base_unit:
      kg: 1
    typical_si_prefixes: []
    si_factor: 0.0002
    usage: [mass]
  - symbol: grain
    alt_identifier: [grain]
    si_base_unit:
      kg: 1
    typical_si_prefixes: []
    si_factor: 0.00006479891
    usage: [mass]
  - symbol: torr
    alt_identifier: [torr, mmHg]
    si_base_unit:
      kg: 1
      m: -1
      s: -2
    typical_si_prefixes: []
    si_factor: 133.322
    usage: [pressure]
  - symbol: mol
    alt_identifier: [mole]
    si_base_unit:
      mol: 1
    typical_si_prefixes: [m, k]
    si_factor: 1.0
    usage: [amount of substance]
  - symbol: m
    alt_identifier: [meter]
    si_base_unit:
      m: 1
    typical_si_prefixes: [p, 'n', µ, m, c, d, k]
    si_factor: 1.0
    usage: [length]
  - symbol: mm
    alt_identifier: [millimeter]
    si_base_unit:
      m: 1
    typical_si_prefixes: []
    si_factor: 0.001
    usage: [length]
  - symbol: in
    alt_identifier: [inch]
    si_base_unit:
      m: 1
    typical_si_prefixes: []
    si_factor: 0.0254
    usage: [length]
  - symbol: ft
    alt_identifier: [foot]
    si_base_unit:
      m: 1
    typical_si_prefixes: []
    si_factor: 0.3048
    usage: [length]
  - symbol: yd
    alt_identifier: [yard]
    si_base_unit:
      m: 1
    typical_si_prefixes: []
    si_factor: 0.9144
    usage: [length]
  - symbol: mi
    alt_identifier: [mile]
    si_base_unit:
      m: 1
    typical_si_prefixes: []
    si_factor: 1609.34
    usage: [length]
  - symbol: m²
    alt_identifier: [square meter]
    si_base_unit:
      m: 2
    typical_si_prefixes: []
    si_factor: 1.0
    usage: [area]
  - symbol: cm²
    alt_identifier: [square centimeter]
    si_base_unit:
      m: 2
    typical_si_prefixes: []
    si_factor: 1.0e+4
    usage: [area]
  - symbol: mm²
    alt_identifier: [square millimeter]
    si_base_unit:
      m: 2
    typical_si_prefixes: []
    si_factor: 1.0e+6
    usage: [area]
  - symbol: km²
    alt_identifier: [square kilometer]
    si_base_unit:
      m: 2
    typical_si_prefixes: []
    si_factor: 1.0e-6
    usage: [area]
  - symbol: ac
    alt_identifier: [acre]
    si_base_unit:
      m: 2
    typical_si_prefixes: []
    si_factor: 4046.86
    usage: [area]
  - symbol: ha
    alt_identifier: [hectare]
    si_base_unit:
      m: 2
    typical_si_prefixes: []
    si_factor: 10000.0
    usage: [area]
  - symbol: l
    alt_identifier: [liter]
    si_base_unit:
      m: 3
    typical_si_prefixes: ['n', µ, m, c, d, h]
    si_factor: 0.001
    usage: [volume]
  - symbol: m³
    alt_identifier: [cubic meter]
    si_base_unit:
      m: 3
    typical_si_prefixes: []
    si_factor: 1.0
    usage: [volume]
  - symbol: cm³
    alt_identifier: [cubic centimeter]
    si_base_unit:
      m: 3
    typical_si_prefixes: []
    si_factor: 1.0e+6
    usage: [volume]
  - symbol: dm³
    alt_identifier: [cubic decimeter]
    si_base_unit:
      m: 3
    typical_si_prefixes: []
    si_factor: 1.0e+3
    usage: [volume]
  - symbol: mm³
    alt_identifier: [cubic millimeter]
    si_base_unit:
      m: 3
    typical_si_prefixes: []
    si_factor: 1.0e+9
    usage: [volume]
  - symbol: km³
    alt_identifier: [cubic kilometer]
    si_base_unit:
      m: 3
    typical_si_prefixes: []
    si_factor: 1.0e-9
    usage: [volume]
  - symbol: gal
    alt_identifier: [gallon]
    si_base_unit:
      m: 3
    typical_si_prefixes: []
    si_factor: 0.00378541
    usage: [volume]
  - symbol: K
    alt_identifier: [kelvin]
    si_base_unit:
      K: 3
    typical_si_prefixes: [m]
    si_factor: 1.0
    usage: [temperature]
  - symbol: C
    alt_identifier: [celsius]
    si_base_unit:
      K: 3
    typical_si_prefixes: [m]
    si_factor: 1.0
    offset: 273.15
    usage: [temperature]
  - symbol: F
    alt_identifier: [fahrenheit]
    si_base_unit:
      K: 1
    typical_si_prefixes: []
    si_factor: 0.5555555555
    offset: 255.372222
    usage: [temperature]
  - symbol: R
    alt_identifier: [rankine]
    si_base_unit:
      K: 1
    typical_si_prefixes: []
    si_factor: 0.5555555555
    offset: 0
    usage: [temperature]
  - symbol: V
    alt_identifier: [volt]
    si_base_unit:
      kg: 1
      m: 2
      K: -3
      A: -1
    typical_si_prefixes: ['n', µ, m, k, M]
    si_factor: 0.55555555555555
    usage: [voltage]
  - symbol: A
    alt_identifier: [ampere]
    si_base_unit:
      A: 1
    typical_si_prefixes: [p, 'n', µ, m, k]
    si_factor: 0.555555555555555
    usage: [current]
  - symbol: Barrer
    alt_identifier: [barrer]
    si_base_unit:
      mol: 1
      s: 1
      kg: -1
    typical_si_prefixes: []
    si_factor: 3.35e-16
    usage: [permeability]
  - symbol: C
    alt_identifier: [coulomb]
    si_base_unit:
      s: 1
      A: 1
    typical_si_prefixes: []
    si_factor: 1.0
    usage: [charge]
  - symbol: Ah
    alt_identifier: [ampere-hour, amp-hour]
    si_base_unit:
      s: 1
      A: 1
    typical_si_prefixes: [m]
    si_factor: 3600.0
    usage: [charge]
  - symbol: F
    alt_identifier: [farad]
    si_base_unit:
      kg: -1
      m: -2
      s: 4
      A: 2
    typical_si_prefixes: [p, 'n', µ, m]
    si_factor: 1.0
    usage: [capacitance]
  - symbol: S
    alt_identifier: [siemens, moh]
    si_base_unit:
      kg: -1
      m: -2
      s: 3
      A: 2
    typical_si_prefixes: [µ, m]
    si_factor: 1.0
    usage: [conductance]
  - symbol: Ω
    alt_identifier: [ohm]
    si_base_unit:
      kg: 11
      m: 2
      s: -3
      A: -2
    typical_si_prefixes: [m, k, M, G]
    si_factor: 1.0
    usage: [resistance]
  - symbol: s
    alt_identifier: [second, sec]
    si_base_unit:
      s: 1
    typical_si_prefixes: ['n', µ, m]
    si_factor: 1
    usage: [time]
  - symbol: min
    alt_identifier: [minute]
    si_base_unit:
      s: 1
    typical_si_prefixes: []
    si_factor: 60
    usage: [time]
  - symbol: h
    alt_identifier: [hour]
    si_base_unit:
      s: 1
    typical_si_prefixes: []
    si_factor: 3600
    usage: [time]
  - symbol: d
    alt_identifier: [day]
    si_base_unit:
      s: 1
    typical_si_prefixes: []
    si_factor: 86400
    usage: [time]
  - symbol: wk
    alt_identifier: [week]
    si_base_unit:
      s: 1
    typical_si_prefixes: []
    si_factor: 604800
    usage: [time]
  - symbol: yr
    alt_identifier: [year]
    si_base_unit:
      s: 1
    typical_si_prefixes: []
    si_factor: 31557600
    usage: [time]
  - symbol: J
    alt_identifier: [joule]
    si_base_unit:
      kg: 1
      m: 2
      s: -2
    typical_si_prefixes: ['n', µ, m, k, M, G, T, P]
    si_factor: 1
    usage: [energy]
  - symbol: cal
    alt_identifier: [calorie]
    si_base_unit:
      kg: 1
      m: 2
      s: -2
    typical_si_prefixes: [k]
    si_factor: 4.184
    usage: [energy]
  - symbol: Wh
    alt_identifier: [watt-hour]
    si_base_unit:
      kg: 1
      m: 2
      s: -2
    typical_si_prefixes: [m, k, M, G, T]
    si_factor: 3600
    usage: [energy]
  - symbol: eV
    alt_identifier: [electronvolt]
    si_base_unit:
      kg: 1
      m: 2
      s: -2
    typical_si_prefixes: [k, M]
    si_factor: 1.602176634e-19
    usage: [energy]
--- a/src/gaspype/gas_systems.py
+++ b/src/gaspype/gas_systems.py
@ -0,0 +1,107 @@
 from . import fluid_system
 def syngas(*additional_gases: str) -> fluid_system:
    """
    This function returns a fluid system containing the following gases: H2, H2O, CO2,
    CO, CH4, C2H6, C2H4, C2H2 (acetylene), CH3OH, C2H5OH, C3H8.
    Any additional gases provided as arguments will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A fluid system containing the specified gases.
    """
    return fluid_system(['H2', 'H2O', 'CO2', 'CO', 'CH4', 'C2H6',
                         'C2H4', 'C2H2', 'CH3OH', 'C2H5OH', 'C3H8'] + list(additional_gases))
 def syngas_simple(*additional_gases: str) -> fluid_system:
    """
    This function returns a simplified fluid system containing the following gases: H2,
    H2O, CO2, CO, CH4.
    Any additional gases provided as arguments will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A simplified fluid system containing the specified gases.
    """
    return fluid_system(['H2', 'H2O', 'CO2', 'CO', 'CH4'] + list(additional_gases))
 def synthetic_air(*additional_gases: str) -> fluid_system:
    """
    This function returns a fluid system containing synthetic air (N2 and O2).
    Any additional gases provided as arguments will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A fluid system containing synthetic air and any additional specified gases.
    """
    return fluid_system(['N2', 'O2'] + list(additional_gases))
 def air(*additional_gases: str) -> fluid_system:
    """
    This function returns a fluid system containing atmospheric air (N2, O2, Ar and H2O).
    Any additional gases provided as arguments will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A fluid system containing atmospheric air and any additional specified gases.
    """
    return fluid_system(['N2', 'O2', 'Ar', 'H2O'] + list(additional_gases))
 def dry_air(*additional_gases: str) -> fluid_system:
    """
    This function returns a fluid system containing atmospheric air (N2, O2, and Ar).
    Any additional gases provided as arguments will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A fluid system containing atmospheric air and any additional specified gases.
    """
    return fluid_system(['N2', 'O2', 'Ar'] + list(additional_gases))
 def electrolysis(*additional_gases: str) -> fluid_system:
    """
    This function returns a fluid system containing the gases produced during
    electrolysis (H2, H2O, O2, N2). Any additional gases provided as arguments
    will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A fluid system containing the gases produced during electrolysis and
        any additional specified gases.
    """
    return fluid_system(['H2', 'H2O', 'O2', 'N2'] + list(additional_gases))
 def methanol_synthesis(*additional_gases: str) -> fluid_system:
    """
    This function returns a fluid system containing the gases involved in methanol synthesis
    (H2, H2O, O2, CO2, CO, CH4, CH3OH, C3H6O, C2H4O2). Any additional gases provided
    as arguments will also be included in the fluid system.
    Args:
        additional_gases: Any number of additional gases to include in the fluid system.
    Returns:
        fluid_system: A fluid system containing the gases involved in methanol
        synthesis and any additional specified gases.
    """
    return fluid_system(['H2', 'H2O', 'O2', 'CO2', 'CO',
                         'CH4', 'CH3OH', 'C3H6O', 'C2H4O2'] + list(additional_gases))
--- a/src/gaspype/membrane.py
+++ b/src/gaspype/membrane.py
@ -0,0 +1,11 @@
 from . import R, F, oxygen_partial_pressure, fluid, elements, FloatArray
 import numpy as np
 # Each O2 molecule is transported as two ions and each ion has a charged of 2e
 z_O2 = 4
 def voltage_potential(f1: fluid | elements, f2: fluid | elements, t: float, p: float = 1e5) -> FloatArray:
    p1 = oxygen_partial_pressure(f1, t, p)
    p2 = oxygen_partial_pressure(f2, t, p)
    return R * t / (z_O2 * F) * np.log(p2 / p1)
--- a/src/gaspype/units.py
+++ b/src/gaspype/units.py
@ -0,0 +1,9 @@
 class celsius_helper():
    def __mul__(self, other: float | int) -> float:
        return other + 273.15
    def __rmul__(self, other: float | int) -> float:
        return other + 273.15
 C = celsius_helper()
--- a/tests/test_caching.py
+++ b/tests/test_caching.py
@ -0,0 +1,64 @@
 import gaspype as gp
 def test_one_component_equalibrium():
    fl = gp.fluid({'O2': 1})
    t = 858
    p = 2.56e5
    fl_eq = gp.equilibrium(fl, t, p)
    assert (fl.array_composition == fl_eq.array_composition).all()
 def test_undipendent_components():
    fl = gp.fluid({'O2': 1, 'N2': 1, 'CH4': 1})
    t = 858
    p = 2.56e5
    fl_eq = gp.equilibrium(fl, t, p)
    assert (fl.array_composition == fl_eq.array_composition).all()
 def test_restricted_component_equalibrium():
    fl = gp.fluid({'O2': 1, 'N2': 1, 'H2O': 1})
    t = 858
    p = 2.56e5
    fl_eq = gp.equilibrium(fl, t, p)
    assert (fl.array_composition == fl_eq.array_composition).all()
 def test_comp_cache():
    t = 2500
    p = 1e5
    # Cached case 1:
    fl = gp.fluid({'H2': 1, 'CH4': 1})
    fl_2 = gp.equilibrium(fl, t, p)
    assert fl is fl_2
    # Cached case 2:
    fl = gp.fluid({'H2': 1, 'CH4': 1, 'O2': 10, 'N2': 1})
    fl_2 = gp.equilibrium(fl, t, p)
    assert fl is fl_2
    # Non cached case 2:
    fl = gp.fluid({'H2': 1, 'CO': 1, 'CO2': 1, 'CH4': 1})
    fl_3 = gp.equilibrium(fl, t, p)
    print(fl_3)
    print(fl is fl_3)
    assert not (fl.array_composition == fl_3.array_composition).all()
    # Non cached case 3:
    fl = gp.fluid({'O2': 1, 'CO': 1, 'CH4': 1, 'H2': 1})
    fl_3 = gp.equilibrium(fl, t, p)
    print(fl_3)
    print(fl is fl_3)
    assert not (fl.array_composition == fl_3.array_composition).all()
--- a/tests/test_data/cycle_temp_matlab_ref.csv
+++ b/tests/test_data/cycle_temp_matlab_ref.csv
@ -0,0 +1,167 @@
 p /bar abs;T /°C;m CH4 /g/s;m C2H6 /g/s;m C3H8 /g/s;m C4H10 /g/s;m H2O /g/s;x CxHy;x H2O;T Reak /°C;Q trans /W;T /°C;x CH4;x C2H6;x C3H8;x C4H10;x H2O;x H2;x CO2;x CO;x C(s);Summe;x CH4;x C2H6;x C3H8;x C4H10;x H2O;x H2;x CO2;x CO
 1;100;10;;;;1,248;0,9;0,1;100;23,65;100;0,8994;0;0;0;0,0996;0,0008;0,0002;0;0;1;0,900;0,000;0,000;0,000;0,100;0,001;0,000;0,000
 1;125;10;;;;1,248;0,9;0,1;125;47,28;125;0,8988;;;;0,0991;0,0016;0,0004;0;0;0,9999;0,899;0,000;0,000;0,000;0,099;0,001;0,000;0,000
 1;300;10;;;;1,248;0,9;0,1;300;1861,58;300;0,8184;0;0;0;0,0916;0,0608;0,0013;0;0,0278;0,9999;0,875;0,000;0,000;0,000;0,080;0,036;0,009;0,000
 1;500;10;;;;1,248;0,9;0,1;500;18388,61;500;0,3796;0;0;0;0,0563;0,3782;0,002;0,0026;0,1813;1;0,760;0,000;0,000;0,000;0,020;0,170;0,019;0,031
 1;700;10;;;;1,248;0,9;0,1;700;51426,43;700;0,0685;0;0;0;0,0134;0,6211;0,0009;0,0254;0,2707;1;0,668;0,000;0,000;0,000;0,000;0,249;0,000;0,083
 1;900;10;;;;1,248;0,9;0,1;900;63662,08;900;0,012;0;0;0;0,0012;0,6697;0;0,0353;0,2818;1;0,667;0,000;0,000;0,000;0,000;0,250;0,000;0,083
 1;1100;10;;;;1,248;0,9;0,1;1100;66312,3;1100;0,0031;0;0;0;0,0002;0,6764;0;0,0358;0,2845;1;0,667;0,000;0,000;0,000;0,000;0,250;0,000;0,083
 1;1300;10;;;;1,248;0,9;0,1;1300;66973,34;1300;0,0011;0;0;0;0;0,6778;0;0,0358;0,2853;1;0,667;0,000;0,000;0,000;0,000;0,250;0,000;0,083
 1;1500;10;;;;1,248;0,9;0,1;1500;67085,18;1500;0,0005;0;0;0;0;0,6782;0;0,0357;0,2855;0,9999;0,667;0,000;0,000;0,000;0,000;0,250;0,000;0,083
 1;100;10;;;;4,813;0,7;0,3;100;44,96;100;0,6993;0;0;0;0,2992;0,0012;0,0003;0;0;1;0,700;0,000;0,000;0,000;0,299;0,001;0,000;0,000
 1;290;10;;;;4,813;0,7;0,3;290;1964,56;290;0,6709;;;;0,2686;0,0484;0,0121;0;0;1;0,671;0,000;0,000;0,000;0,268;0,049;0,012;0,000
 1;300;10;;;;4,813;0,7;0,3;300;2262,44;300;0,6646;0;0;0;0,2651;0,0555;0,013;0,0001;0,0017;1;0,667;0,000;0,000;0,000;0,264;0,055;0,014;0,000
 1;500;10;;;;4,813;0,7;0,3;500;21531,84;500;0,3231;0;0;0;0,1601;0,3597;0,0187;0,0082;0,1301;0,9999;0,512;0,000;0,000;0,000;0,120;0,289;0,054;0,025
 1;700;10;;;;4,813;0,7;0,3;700;68473,16;700;0,0626;0;0;0;0,0397;0,6321;0,0085;0,0838;0,1732;0,9999;0,270;0,000;0,000;0,000;0,008;0,543;0,004;0,175
 1;900;10;;;;4,813;0,7;0,3;900;88901,88;900;0,0112;0;0;0;0,0036;0,6982;0,0005;0,1232;0,1633;1;0,251;0,000;0,000;0,000;0,000;0,562;0,000;0,187
 1;1100;10;;;;4,813;0,7;0,3;1100;92926,21;1100;0,0029;0;0;0;0,0005;0,7061;0;0,1251;0,1653;0,9999;0,251;0,000;0,000;0,000;0,000;0,562;0,000;0,187
 1;1300;10;;;;4,813;0,7;0,3;1300;93629,66;1300;0,001;0;0;0;0,0001;0,7076;0;0,1251;0,1661;0,9999;0,250600;0,000000;0,000000;0,000000;0,000000;0,562100;0,000000;0,187400
 1;1500;10;;;;4,813;0,7;0,3;1500;93612;1500;0,0005;0;0;0;0;0,708;0;0,1251;0,1664;1;0,251;0,000;0,000;0,000;0,000;0,562;0,000;0,187
 1;100;10;;;;11,23;0,5;0,5;100;72,33;100;0,4993;0;0;0;0,499;0,0014;0,0003;0;0;1;0,500;0,000;0,000;0,000;0,499;0,001;0,000;0,000
 1;300;10;;;;11,23;0,5;0,5;300;3636,44;300;0,4683;0;0;0;0,4525;0,0633;0,0158;0,0001;0;1;0,469;0,000;0,000;0,000;0,452;0,064;0,016;0,000
 1;440;10;;;;11,23;0,5;0,5;440;16020,54;440;0,3788;;;;0,323;0,2376;0,0557;0,0049;0;1;0,379;0,000;0,000;0,000;0,322;0,238;0,056;0,005
 1;500;10;;;;11,23;0,5;0,5;500;27680,77;500;0,2784;0;0;0;0,2598;0,351;0,0572;0,015;0,0386;1;0,319;0,000;0,000;0,000;0,247;0,343;0,071;0,019
 1;700;10;;;;11,23;0,5;0,5;700;98612,3;700;0,0575;0;0;0;0,0669;0,6544;0,0264;0,1591;0,0358;1,0001;0,079;0,000;0,000;0,000;0,054;0,657;0,025;0,186
 1;845;10;;;;11,23;0,5;0,5;845;132264,08;845;0,0161;;;;0,0123;0,7297;0,0038;0,2382;0;1,0001;0,017;0,000;0,000;0,000;0,012;0,729;0,004;0,238
 1;900;10;;;;11,23;0,5;0,5;900;136343,97;900;0,0092;0;0;0;0,0073;0,7381;0,0019;0,2435;0;1;0,010;0,000;0,000;0,000;0,007;0,738;0,002;0,244
 1;1100;10;;;;11,23;0,5;0,5;1100;140733,92;1100;0,0017;0;0;0;0,0014;0,7477;0,0002;0,2489;0;0,9999;0,002;0,000;0,000;0,000;0,001;0,748;0,000;0,249
 1;1300;10;;;;11,23;0,5;0,5;1300;141616,33;1300;0,0005;0;0;0;0,0004;0,7494;0;0,2497;0;1;0,001;0,000;0,000;0,000;0,000;0,749;0,000;0,250
 1;1500;10;;;;11,23;0,5;0,5;1500;141381,67;1500;0,0002;0;0;0;0,0002;0,7498;0;0,2499;0;1,0001;0,001;0,000;0,000;0,000;0,000;0,750;0,000;0,250
 1;100;10;;;;26,202;0,3;0,7;100;124,79;100;0,2994;0;0;0;0,6988;0,0014;0,0004;0;0;1;0,300;0,000;0,000;0,000;0,698;0,001;0,000;0,000
 1;300;10;;;;26,202;0,3;0,7;300;6275,52;300;0,2738;0;0;0;0,6443;0,0655;0,0164;0;0;1;0,274;0,000;0,000;0,000;0,644;0,066;0,017;0,000
 1;500;10;;;;26,202;0,3;0,7;500;44581,22;500;0,153;0;0;0;0,4011;0,354;0,0784;0,0134;0;0,9999;0,153;0,000;0,000;0,000;0,400;0,355;0,079;0,013
 1;700;10;;;;26,202;0,3;0,7;700;125653,97;700;0,0104;0;0;0;0,2021;0,6065;0,0635;0,1175;0;1;0,011;0,000;0,000;0,000;0,202;0,607;0,064;0,117
 1;900;10;;;;26,202;0,3;0,7;900;137077,27;900;0,0001;0;0;0;0,2097;0,6028;0,0405;0,147;0;1,0001;0,000;0,000;0,000;0,000;0,209;0,603;0,041;0,147
 1;1100;10;;;;26,202;0,3;0,7;1100;139008,52;1100;0;0;0;0;0,221;0,5915;0,029;0,1585;0;1;0,000;0,000;0,000;0,000;0,220;0,592;0,029;0,159
 1;1300;10;;;;26,202;0,3;0,7;1300;139740,84;1300;0;0;0;0;0,2276;0,5849;0,0224;0,1651;0;1;0,000;0,000;0,000;0,000;0,227;0,585;0,022;0,165
 1;1500;10;;;;26,202;0,3;0,7;1500;139784,72;1500;0;0;0;0;0,2316;0,5809;0,0184;0,1691;0;1;0,000;0,000;0,000;0,000;0,231;0,581;0,018;0,169
 1;100;10;;;;101,06;0,1;0,9;100;333,12;100;0,0996;0;0;0;0,8988;0,0013;0,0003;0;0;1;0,100;0,000;0,000;0,000;0,899;0,001;0,000;0,000
 1;300;10;;;;101,06;0,1;0,9;300;16449,27;300;0,0828;0;0;0;0,8454;0,0575;0,0144;0;0;1,0001;0,083;0,000;0,000;0,000;0,845;0,058;0,015;0,000
 1;500;10;;;;101,06;0,1;0,9;500;94225,47;500;0,0169;0;0;0;0,6421;0,2717;0,064;0,0053;0;1;0,017;0,000;0,000;0,000;0,641;0,272;0,064;0,005
 1;700;10;;;;101,06;0,1;0,9;700;123883,58;700;0,0001;0;0;0;0,6037;0,3129;0,0631;0,0202;0;1;0,000;0,000;0,000;0,000;0,603;0,313;0,063;0,020
 1;900;10;;;;101,06;0,1;0,9;900;128887,01;900;0;0;0;0;0,6152;0,3015;0,0515;0,0319;0;1,0001;0,000;0,000;0,000;0,000;0,615;0,302;0,052;0,032
 1;1100;10;;;;101,06;0,1;0,9;1100;132088,91;1100;0;0;0;0;0,6241;0,2926;0,0426;0,0408;0;1,0001;0,000;0,000;0,000;0,000;0,624;0,293;0,043;0,041
 1;1300;10;;;;101,06;0,1;0,9;1300;133954,03;1300;0;0;0;0;0,6304;0,2862;0,0362;0,0471;0;0,9999;0,000;0,000;0,000;0,000;0,630;0,287;0,036;0,047
 1;1500;10;;;;101,06;0,1;0,9;1500;134879,64;1500;0;0;0;0;0,635;0,2817;0,0317;0,0516;0;1;0,000;0,000;0,000;0,000;0,635;0,282;0,032;0,052
 1;100;;10;;;0,666;0,9;0,1;100;-9097,89;100;0,7101;0;0;0;0,0524;0,0006;0,0001;0;0,2368;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;300;;10;;;0,666;0,9;0,1;300;-7681,24;300;0,6538;0;0;0;0,0492;0,0478;0,0005;0;0,2487;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;500;;10;;;0,666;0,9;0,1;500;5135,34;500;0,3266;0;0;0;0,0329;0,3202;0,0008;0,0015;0,318;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;700;;10;;;0,666;0,9;0,1;700;29977,66;700;0,0618;0;0;0;0,0083;0,552;0,0004;0,0154;0,3621;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;900;;10;;;0,666;0,9;0,1;900;38759,17;900;0,0109;0;0;0;0,0007;0,5994;0;0,0215;0,3675;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;1100;;10;;;0,666;0,9;0,1;1100;40319,59;1100;0,0028;0;0;0;0,0001;0,6064;0;0,0218;0,3689;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;1300;;10;;;0,666;0,9;0,1;1300;40562,59;1300;0,001;0;0;0;0;0,6079;0;0,0218;0,3693;1;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;1500;;10;;;0,666;0,9;0,1;1500;40616,97;1500;0,0005;0;0;0;0;0,6083;0;0,0218;0,3695;1,0001;0,933;0,000;0,000;0,000;0,000;0,000;0,000;0,067
 1;100;;10;;;2,568;0,7;0,3;100;-9078,48;100;0,62;0;0;0;0,1742;0,0005;0,0013;0;0,204;1;0,857;0,000;0,000;0,000;0,000;0,000;0,071;0,072
 1;300;;10;;;2,568;0,7;0,3;300;-7486,5;300;0,5783;0;0;0;0,1594;0,046;0,0054;0;0,2108;0,9999;0,857;0,000;0,000;0,000;0,000;0,000;0,071;0,072
 1;500;;10;;;2,568;0,7;0,3;500;6761,01;500;0,2933;0;0;0;0,1031;0,3123;0,0086;0,005;0,2776;0,9999;0,778;0,000;0,000;0,000;0,003;0,055;0,035;0,129
 1;700;;10;;;2,568;0,7;0,3;700;39135,9;700;0,0581;0;0;0;0,0265;0,5623;0,0041;0,0535;0,2955;1;0,689;0,000;0,000;0,000;0,000;0,124;0,000;0,187
 1;900;;10;;;2,568;0,7;0,3;900;52369,1;900;0,0104;0;0;0;0,0024;0,6215;0,0002;0,0777;0,2877;0,9999;0,688;0,000;0,000;0,000;0,000;0,124;0,000;0,187
 1;1100;;10;;;2,568;0,7;0,3;1100;54525,69;1100;0,0027;0;0;0;0,0003;0,6293;0;0,079;0,2887;1;0,688;0,000;0,000;0,000;0,000;0,124;0,000;0,187
 1;1300;;10;;;2,568;0,7;0,3;1300;54783,69;1300;0,001;0;0;0;0,0001;0,6308;0;0,079;0,2891;1;0,688;0,000;0,000;0,000;0,000;0,124;0,000;0,187
 1;1500;;10;;;2,568;0,7;0,3;1500;54769,22;1500;0,0004;0;0;0;0;0,6312;0;0,079;0,2893;0,9999;0,688;0,000;0,000;0,000;0,000;0,124;0,000;0,187
 1;100;;10;;;5,992;0,5;0,5;100;-9002,09;100;0,5106;0;0;0;0,3258;0,0005;0,0056;0;0,1576;1,0001;0,700;0,000;0,000;0,000;0,199;0,000;0,100;0,000
 1;300;;10;;;5,992;0,5;0,5;300;-7030,67;300;0,4974;0;0;0;0,2907;0,0444;0,0209;0,0001;0,1466;1,0001;0,683;0,000;0,000;0,000;0,183;0,028;0,105;0,000
 1;500;;10;;;5,992;0,5;0,5;500;9936,78;500;0,2614;0;0;0;0,1832;0,3092;0,0303;0,0099;0,2059;0,9999;0,543;0,000;0,000;0,000;0,090;0,215;0,105;0,048
 1;700;;10;;;5,992;0,5;0,5;700;55330,15;700;0,0544;0;0;0;0,0482;0,5823;0,0145;0,1077;0,193;1,0001;0,272;0,000;0,000;0,000;0,008;0,478;0,006;0,237
 1;900;;10;;;5,992;0,5;0,5;900;76894,25;900;0,0099;0;0;0;0,0045;0,6555;0,0009;0,1636;0,1655;0,9999;0,251;0,000;0,000;0,000;0,000;0,499;0,000;0,250
 1;1100;;10;;;5,992;0,5;0,5;1100;80102,2;1100;0,0026;0;0;0;0,0006;0,6643;0,0001;0,1668;0,1656;1;0,251;0,000;0,000;0,000;0,000;0,500;0,000;0,250
 1;1300;;10;;;5,992;0,5;0,5;1300;80383,41;1300;0,0009;0;0;0;0,0001;0,6659;0;0,1668;0,1662;0,9999;0,251;0,000;0,000;0,000;0,000;0,500;0,000;0,250
 1;1500;;10;;;5,992;0,5;0,5;1500;80244,62;1500;0,0004;0;0;0;0;0,6664;0;0,1668;0,1664;1;0,251;0,000;0,000;0,000;0,000;0,500;0,000;0,250
 1;100;;10;;;13,977;0,3;0,7;100;-8667,56;100;0,3782;0;0;0;0,5205;0,0005;0,0191;0;0,0817;1;0,457;0,000;0,000;0,000;0,478;0,000;0,065;0,000
 1;300;;10;;;13,977;0,3;0,7;300;-5677,27;300;0,4147;0;0;0;0,4577;0,0434;0,0621;0,0001;0,022;1;0,437;0,000;0,000;0,000;0,447;0,042;0,074;0,000
 1;500;;10;;;13,977;0,3;0,7;500;17823,14;500;0,2326;0;0;0;0,2843;0,316;0,0821;0,0177;0,0673;1;0,298;0,000;0,000;0,000;0,257;0,307;0,112;0,026
 1;700;;10;;;13,977;0,3;0,7;700;92605,92;700;0,051;0;0;0;0,0766;0,6228;0,0391;0,1958;0,0147;1;0,058;0,000;0,000;0,000;0,070;0,625;0,038;0,208
 1;725;;10;;;13,977;0,3;0,7;725;102623,11;725;0,0405;;;;0,0595;0,6457;0,0301;0,2243;0;1,0001;0,041;0,000;0,000;0,000;0,059;0,645;0,030;0,224
 1;900;;10;;;13,977;0,3;0,7;900;124244,63;900;0,0016;0;0;0;0,0363;0,6901;0,0109;0,2611;0;1;0,001700;0,000000;0,000000;0,000000;0,036000;0,690200;0,010800;0,261300
 1;1100;;10;;;13,977;0,3;0,7;1100;125340,06;1100;0,0001;0;0;0;0,0383;0,689;0,0072;0,2655;0;1,0001;0,000;0,000;0,000;0,000;0,038;0,689;0,007;0,266
 1;1300;;10;;;13,977;0,3;0,7;1300;125084,57;1300;0;0;0;0;0,04;0,6873;0,0054;0,2673;0;1;0,000;0,000;0,000;0,000;0,040;0,688;0,005;0,268
 1;1500;;10;;;13,977;0,3;0,7;1500;124638,45;1500;0;0;0;0;0,041;0,6862;0,0044;0,2684;0;1;0,000;0,000;0,000;0,000;0,041;0,687;0,004;0,269
 1;100;;10;;;53,911;0,1;0,9;100;-7749,54;100;0,1665;0;0;0;0,8091;0,0005;0,0239;0;0;1;0,167;0,000;0,000;0,000;0,809;0,001;0,024;0,000
 1;300;;10;;;53,911;0,1;0,9;300;-9,6;300;0,1499;0;0;0;0,7638;0,0505;0,0358;0,0001;0;1,0001;0,150;0,000;0,000;0,000;0,763;0,051;0,036;0,000
 1;500;;10;;;53,911;0,1;0,9;500;55036,21;500;0,0597;0;0;0;0,5294;0,3106;0,09;0,0103;0;1;0,060;0,000;0,000;0,000;0,529;0,311;0,090;0,010
 1;700;;10;;;53,911;0,1;0,9;700;110538,63;700;0,0009;0;0;0;0,4158;0,4411;0,086;0,0562;0;1;0,001;0,000;0,000;0,000;0,415;0,442;0,086;0,056
 1;900;;10;;;53,911;0,1;0,9;900;116115,7;900;0;0;0;0;0,4357;0,4214;0,0643;0,0786;0;1;0,000;0,000;0,000;0,000;0,435;0,422;0,064;0,079
 1;1100;;10;;;53,911;0,1;0,9;1100;118640,26;1100;0;0;0;0;0,4498;0,4073;0,0501;0,0927;0;0,9999;0,000;0,000;0,000;0,000;0,449;0,408;0,050;0,093
 1;1300;;10;;;53,911;0,1;0,9;1300;119854,93;1300;0;0;0;0;0,459;0,3982;0,041;0,1019;0;1,0001;0,000;0,000;0,000;0,000;0,459;0,399;0,041;0,102
 1;1500;;10;;;53,911;0,1;0,9;1500;120411,5;1500;0;0;0;0;0,4651;0,3921;0,0349;0,108;0;1,0001;0,000;0,000;0,000;0,000;0,465;0,392;0,035;0,108
 1;100;;;10;;0,454;0,9;0,1;100;-10352,64;100;0,6424;0;0;0;0,0356;0,0005;0,0001;0;0,3214;1;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;300;;;10;;0,454;0,9;0,1;300;-9197,42;300;0,5942;0;0;0;0,0337;0,043;0,0002;0;0,3288;0,9999;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;500;;;10;;0,454;0,9;0,1;500;2174,14;500;0,3055;0;0;0;0,0233;0,2971;0,0004;0,001;0,3727;1;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;700;;;10;;0,454;0,9;0,1;700;23325,23;700;0,059;0;0;0;0,006;0,5224;0,0002;0,0111;0,4014;1,0001;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;900;;;10;;0,454;0,9;0,1;900;31358,21;900;0,0105;0;0;0;0,0005;0,5688;0;0,0154;0,4048;1;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;1100;;;10;;0,454;0,9;0,1;1100;32536,38;1100;0,0027;0;0;0;0,0001;0,5758;0;0,0156;0,4058;1;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;1300;;;10;;0,454;0,9;0,1;1300;32628;1300;0,001;0;0;0;0;0,5773;0;0,0156;0,4061;1;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;1500;;;10;;0,454;0,9;0,1;1500;32660,53;1500;0,0004;0;0;0;0;0,5777;0;0,0156;0,4062;0,9999;0,949;0,000;0,000;0,000;0,000;0,000;0,000;0,051
 1;100;;;10;;1,751;0,7;0,3;100;-10340,75;100;0,5843;0;0;0;0,1237;0,0005;0,0007;0;0,2908;1;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;300;;;10;;1,751;0,7;0,3;300;-9071,87;300;0,5441;0;0;0;0,1145;0,0422;0,003;0;0,2962;1;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;500;;;10;;1,751;0,7;0,3;500;3261,35;500;0,2814;0;0;0;0,0767;0,2922;0,0049;0,0036;0,3411;0,9999;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;700;;;10;;1,751;0,7;0,3;700;30208,85;700;0,0562;0;0;0;0,02;0,5308;0,0024;0,0394;0,3512;1;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;900;;;10;;1,751;0,7;0,3;900;40637,18;900;0,0101;0;0;0;0,0018;0,5862;0,0001;0,0568;0,345;1;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;1100;;;10;;1,751;0,7;0,3;1100;42223,7;1100;0,0026;0;0;0;0,0002;0,5938;0;0,0577;0,3456;0,9999;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;1300;;;10;;1,751;0,7;0,3;1300;42326,28;1300;0,0009;0;0;0;0,0001;0,5953;0;0,0577;0,3459;0,9999;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;1500;;;10;;1,751;0,7;0,3;1500;42311,46;1500;0,0004;0;0;0;0;0,5958;0;0,0577;0,346;0,9999;0,838;0,000;0,000;0,000;0,000;0,000;0,000;0,162
 1;100;;;10;;4,086;0,5;0,5;100;-10295,87;100;0,5059;0;0;0;0,2451;0,0005;0,0032;0;0,2453;1;0,833;0,000;0,000;0,000;0,000;0,000;0,166;0,001
 1;300;;;10;;4,086;0,5;0,5;300;-8785,61;300;0,4836;0;0;0;0,221;0,0413;0,0124;0,0001;0,2416;1;0,828;0,000;0,000;0,000;0,002;0,002;0,162;0,006
 1;500;;;10;;4,086;0,5;0,5;500;5374,52;500;0,2554;0;0;0;0,1434;0,29;0,019;0,0075;0,2847;1;0,696;0,000;0,000;0,000;0,013;0,091;0,085;0,117
 1;700;;;10;;4,086;0,5;0,5;700;41311,02;700;0,0531;0;0;0;0,038;0,5471;0,0092;0,0818;0,2707;0,9999;0,504;0,000;0,000;0,000;0,001;0,246;0,001;0,248
 1;900;;;10;;4,086;0,5;0,5;900;57356,2;900;0,0097;0;0;0;0,0036;0,6142;0,0006;0,1228;0,2493;1,0002;0,501;0,000;0,000;0,000;0,000;0,249;0,000;0,250
 1;1100;;;10;;4,086;0,5;0,5;1100;59664,42;1100;0,0025;0;0;0;0,0005;0,6226;0;0,1251;0,2492;0,9999;0,501;0,000;0,000;0,000;0,000;0,249;0,000;0,250
 1;1300;;;10;;4,086;0,5;0,5;1300;59783,65;1300;0,0009;0;0;0;0,0001;0,6242;0;0,1251;0,2496;0,9999;0,501;0,000;0,000;0,000;0,000;0,249;0,000;0,250
 1;1500;;;10;;4,086;0,5;0,5;1500;59684,14;1500;0,0004;0;0;0;0;0,6247;0;0,1251;0,2498;1;0,501;0,000;0,000;0,000;0,000;0,249;0,000;0,250
 1;100;;;10;;9,535;0,3;0,7;100;-10103,43;100;0,3958;0;0;0;0,4237;0,0004;0,0121;0;0,1679;0,9999;0,577;0,000;0,000;0,000;0,307;0,000;0,116;0,000
 1;300;;;10;;9,535;0,3;0,7;300;-7929,16;300;0,412;0;0;0;0,373;0,0407;0,0415;0,0001;0,1326;0,9999;0,560;0,000;0,000;0,000;0,287;0,032;0,121;0,000
 1;500;;;10;;9,535;0,3;0,7;500;10656,55;500;0,2287;0;0;0;0,2357;0,2959;0,0574;0,014;0,1684;1,0001;0,420;0,000;0,000;0,000;0,157;0,252;0,131;0,041
 1;700;;;10;;9,535;0,3;0,7;700;66844,41;700;0,0499;0;0;0;0,0639;0,5826;0,0277;0,1557;0,1201;0,9999;0,138;0,000;0,000;0,000;0,027;0,563;0,020;0,253
 1;900;;;10;;9,535;0,3;0,7;900;97378,99;900;0,0092;0;0;0;0,0062;0,6665;0,0018;0,2448;0,0715;1;0,085;0,000;0,000;0,000;0,001;0,624;0,000;0,291
 1;1100;;;10;;9,535;0,3;0,7;1100;100370,49;1100;0,0024;0;0;0;0,0008;0,6762;0,0002;0,2501;0,0703;1;0,084;0,000;0,000;0,000;0,000;0,625;0,000;0,292
 1;1300;;;10;;9,535;0,3;0,7;1300;100522,9;1300;0,0009;0;0;0;0,0002;0,6778;0;0,2502;0,0708;0,9999;0,084;0,000;0,000;0,000;0,000;0,625;0,000;0,292
 1;1500;;;10;;9,535;0,3;0,7;1500;100225,15;1500;0,0004;0;0;0;0,0001;0,6783;0;0,2502;0,0711;1,0001;0,084;0,000;0,000;0,000;0,000;0,625;0,000;0,292
 1;100;;;10;;36,755;0,1;0,9;100;-8565,18;100;0,2273;0;0;0;0,7268;0,0004;0,0456;0;0;1,0001;0,227;0,000;0,000;0,000;0,727;0,000;0,046;0,000
 1;300;;;10;;36,755;0,1;0,9;300;-3747,2;300;0,2104;0;0;0;0,6869;0,0466;0,056;0,0001;0;1;0,211;0,000;0,000;0,000;0,686;0,047;0,056;0,000
 1;500;;;10;;36,755;0,1;0,9;500;38213,36;500;0,1063;0;0;0;0,4541;0,3185;0,1066;0,0145;0;1;0,106;0,000;0,000;0,000;0,453;0,319;0,107;0,015
 1;700;;;10;;36,755;0,1;0,9;700;107632;700;0,0037;0;0;0;0,2926;0,5184;0,0886;0,0967;0;1;0,004;0,000;0,000;0,000;0,292;0,519;0,089;0,097
 1;900;;;10;;36,755;0,1;0,9;900;114567,32;900;0;0;0;0;0,3127;0,4997;0,0621;0,1254;0;0,9999;0,000;0,000;0,000;0,000;0,312;0,500;0,062;0,126
 1;1100;;;10;;36,755;0,1;0,9;1100;116452,89;1100;0;0;0;0;0,3281;0,4844;0,0467;0,1409;0;1,0001;0,000;0,000;0,000;0,000;0,328;0,485;0,047;0,141
 1;1300;;;10;;36,755;0,1;0,9;1300;117179,29;1300;0;0;0;0;0,3375;0,4749;0,0373;0,1503;0;1;0,000;0,000;0,000;0,000;0,337;0,475;0,037;0,150
 1;1500;;;10;;36,755;0,1;0,9;1500;117434,53;1500;0;0;0;0;0,3436;0,4689;0,0312;0,1564;0;1,0001;0,000;0,000;0,000;0,000;0,343;0,469;0,031;0,157
 1;100;;;;10;0,344;0,9;0,1;100;-10490,2;100;0,6076;0;0;0;0,027;0,0005;0;0;0,3649;1;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;300;;;;10;0,344;0,9;0,1;300;-9504,22;300;0,5634;0;0;0;0,0256;0,0406;0,0001;0;0,3702;0,9999;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;500;;;;10;0,344;0,9;0,1;500;1122,89;500;0,2942;0;0;0;0,018;0,2846;0,0003;0,0008;0,4021;1;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;700;;;;10;0,344;0,9;0,1;700;20846,48;700;0,0574;0;0;0;0,0047;0,5059;0,0001;0,0086;0,4232;0,9999;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;900;;;;10;0,344;0,9;0,1;900;28062,22;900;0,0102;0;0;0;0,0004;0,5516;0;0,012;0,4258;1;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;1100;;;;10;0,344;0,9;0,1;1100;29061,48;1100;0,0027;0;0;0;0,0001;0,5586;0;0,0122;0,4265;1,0001;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;1300;;;;10;0,344;0,9;0,1;1300;29068,34;1300;0,001;0;0;0;0;0,5601;0;0,0122;0,4267;1;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;1500;;;;10;0,344;0,9;0,1;1500;29040,22;1500;0,0004;0;0;0;0;0,5606;0;0,0122;0,4268;1;0,958;0,000;0,000;0,000;0,000;0,000;0,000;0,042
 1;100;;;;10;1,329;0,7;0,3;100;-10481,84;100;0,5649;0;0;0;0,096;0,0005;0,0004;0;0,3382;1;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;300;;;;10;1,329;0,7;0,3;300;-9412,45;300;0,5259;0;0;0;0,0895;0,0401;0,0019;0;0,3427;1,0001;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;500;;;;10;1,329;0,7;0,3;500;1936,82;500;0,2752;0;0;0;0,0612;0,2811;0,0032;0,0029;0,3765;1,0001;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;700;;;;10;1,329;0,7;0,3;700;26086,77;700;0,0552;0;0;0;0,0161;0,5129;0,0016;0,0312;0,3831;1,0001;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;900;;;;10;1,329;0,7;0,3;900;35100,96;900;0,0099;0;0;0;0,0014;0,5659;0,0001;0,0447;0,3779;0,9999;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;1100;;;;10;1,329;0,7;0,3;1100;36410,91;1100;0,0026;0;0;0;0,0002;0,5734;0;0,0455;0,3784;1,0001;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;1300;;;;10;1,329;0,7;0,3;1300;36425,93;1300;0,0009;0;0;0;0;0,5749;0;0,0455;0,3786;0,9999;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;1500;;;;10;1,329;0,7;0,3;1500;36362,23;1500;0,0004;0;0;0;0;0,5754;0;0,0455;0,3787;1;0,864;0,000;0,000;0,000;0,000;0,000;0,000;0,136
 1;100;;;;10;3,1;0,5;0,5;100;-10451,2;100;0,5036;0;0;0;0,1967;0,0005;0,0021;0;0,2972;1,0001;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;300;;;;10;3,1;0,5;0,5;300;-9207,98;300;0,477;0;0;0;0,1789;0,0395;0,0082;0;0,2963;0,9999;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;500;;;;10;3,1;0,5;0,5;500;3510,24;500;0,2529;0;0;0;0,1184;0,2792;0,0131;0,006;0,3303;0,9999;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;700;;;;10;3,1;0,5;0,5;700;34546,12;700;0,0525;0;0;0;0,0316;0,5264;0,0064;0,0661;0,3169;0,9999;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;900;;;;10;3,1;0,5;0,5;900;47784,41;900;0,0095;0;0;0;0,0029;0,5895;0,0004;0,0982;0,2995;1;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;1100;;;;10;3,1;0,5;0,5;1100;49644,67;1100;0,0025;0;0;0;0,0004;0,5976;0;0,1001;0,2994;1;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;1300;;;;10;3,1;0,5;0,5;1300;49672,79;1300;0,0009;0;0;0;0,0001;0,5992;0;0,1001;0,2997;1;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;1500;;;;10;3,1;0,5;0,5;1500;49544,87;1500;0,0004;0;0;0;0;0,5997;0;0,1001;0,2998;1;0,750;0,000;0,000;0,000;0,000;0,000;0,000;0,250
 1;100;;;;10;7,235;0,3;0,7;100;-10322,97;100;0,4092;0;0;0;0,3578;0,0004;0,0084;0;0,2242;1;0,673;0,000;0,000;0,000;0,172;0,000;0,155;0,000
 1;300;;;;10;7,235;0,3;0,7;300;-8597,86;300;0,413;0;0;0;0,3164;0,0391;0,0298;0,0001;0,2015;0,9999;0,659;0,000;0,000;0,000;0,159;0,023;0,159;0,001
 1;500;;;;10;7,235;0,3;0,7;500;7452,47;500;0,2276;0;0;0;0,2028;0,2837;0,0427;0,0116;0,2317;1,0001;0,524;0,000;0,000;0,000;0,084;0,193;0,138;0,061
 1;700;;;;10;7,235;0,3;0,7;700;53987,33;700;0,0495;0;0;0;0,0551;0,5571;0,0208;0,1296;0,1879;1;0,236;0,000;0,000;0,000;0,010;0,471;0,009;0,274
 1;900;;;;10;7,235;0,3;0,7;900;77410,38;900;0,0091;0;0;0;0,0053;0,6353;0,0013;0,2017;0,1472;0,9999;0,209;0,000;0,000;0,000;0,000;0,499;0,000;0,292
 1;1100;;;;10;7,235;0,3;0,7;1100;80530,19;1100;0,0024;0;0;0;0,0007;0,6447;0,0001;0,206;0,1461;1;0,209;0,000;0,000;0,000;0,000;0,500;0,000;0,292
 1;1300;;;;10;7,235;0,3;0,7;1300;80584,59;1300;0,0009;0;0;0;0,0002;0,6463;0;0,2061;0,1465;1;0,209;0,000;0,000;0,000;0,000;0,500;0,000;0,292
 1;1500;;;;10;7,235;0,3;0,7;1500;80306,36;1500;0,0004;0;0;0;0,0001;0,6468;0;0,206;0,1468;1,0001;0,209;0,000;0,000;0,000;0,000;0,500;0,000;0,292
 1;100;;;;10;27,848;0,1;0,9;100;-9001,82;100;0,256;0;0;0;0,6632;0,0004;0,0459;0;0,0346;1,0001;0,283;0,000;0,000;0,000;0,651;0,000;0,066;0,000
 1;150;;;;10;27,848;0,1;0,9;150;-8516,59;150;0,2825;;;;0,6499;0,0018;0,0658;0;0;1;0,283;0,000;0,000;0,000;0,650;0,002;0,066;0,000
 1;300;;;;10;27,848;0,1;0,9;300;-5163,14;300;0,2661;0;0;0;0,6155;0,0435;0,0747;0,0001;0;0,9999;0,266;0,000;0,000;0,000;0,615;0,044;0,075;0,000
 1;500;;;;10;27,848;0,1;0,9;500;28657,69;500;0,1524;0;0;0;0,3941;0,3156;0,1194;0,0186;0;1,0001;0,152;0,000;0,000;0,000;0,394;0,316;0,120;0,019
 1;700;;;;10;27,848;0,1;0,9;700;105318,22;700;0,0093;0;0;0;0,2095;0,5638;0,0818;0,1356;0;1;0,009;0,000;0,000;0,000;0,209;0,564;0,082;0,135
 1;900;;;;10;27,848;0,1;0,9;900;114961,42;900;0,0001;0;0;0;0,2232;0,5543;0,0538;0,1687;0;1,0001;0,000;0,000;0,000;0,000;0,223;0,554;0,054;0,169
 1;1100;;;;10;27,848;0,1;0,9;1100;116322,49;1100;0;0;0;0;0,2374;0,5401;0,0394;0,1831;0;1;0,000;0,000;0,000;0,000;0,237;0,540;0,039;0,183
 1;1300;;;;10;27,848;0,1;0,9;1300;116657,19;1300;0;0;0;0;0,2459;0,5316;0,0309;0,1916;0;1;0,000;0,000;0,000;0,000;0,246;0,532;0,031;0,192
 1;1500;;;;10;27,848;0,1;0,9;1500;116628,53;1500;0;0;0;0;0,2512;0,5263;0,0256;0,1969;0;1;0,000;0,000;0,000;0,000;0,251;0,526;0,026;0,197
--- a/tests/test_data/test_data_h2.tsv
+++ b/tests/test_data/test_data_h2.tsv
@ -0,0 +1,9 @@
 T	p	roh	h	s	cp
 300.00	0.10000	0.040067	7979.4	107.89	28.853
 400.00	0.10000	0.030054	10886.	116.25	29.189
 500.00	0.10000	0.024045	13809.	122.77	29.256
 600.00	0.10000	0.020039	16738.	128.11	29.330
 700.00	0.10000	0.017177	19677.	132.64	29.460
 800.00	0.10000	0.015030	22632.	136.58	29.653
 900.00	0.10000	0.013361	25610.	140.09	29.908
 1000.0	0.10000	0.012025	28616.	143.26	30.222
--- a/tests/test_data/test_data_nh3.tsv
+++ b/tests/test_data/test_data_nh3.tsv
@ -0,0 +1,6 @@
 T	p	roh	h	s	cp
 300.00	0.10000	0.040502	28847.	120.80	36.849
 400.00	0.10000	0.030171	32612.	131.62	38.883
 500.00	0.10000	0.024091	36665.	140.65	42.280
 600.00	0.10000	0.020060	41081.	148.69	46.083
 700.00	0.10000	0.017188	45885.	156.09	50.015
--- a/tests/test_data/test_data_nh3_ht.tsv
+++ b/tests/test_data/test_data_nh3_ht.tsv
@ -0,0 +1,4 @@
 T	p	roh	h	s	cp
 500.00	0.10000	0.024091	36665.	140.65	42.280
 600.00	0.10000	0.020060	41081.	148.69	46.083
 700.00	0.10000	0.017188	45885.	156.09	50.015
--- a/tests/test_dimentions.py
+++ b/tests/test_dimentions.py
@ -0,0 +1,122 @@
 import gaspype as gp
 import numpy as np
 fs = gp.fluid_system(gp.species('C2H#'))
 def test_broadcast_temperature():
    fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs)
    assert fl.shape == tuple()
    assert fl.array_fractions.shape == (len(fs.species),)
    s = fl.get_s(np.array([300, 400, 500, 600]), 1e6)
    assert s.shape == (4,)
    s = fl.get_g(np.array([300, 400, 500, 600]), 1e6)
    assert s.shape == (4,)
    s = fl.get_g_rt(np.array([300, 400, 500, 600]), 1e6)
    assert s.shape == (4,)
    s = fl.get_h(np.array([300, 400, 500, 600]))
    assert s.shape == (4,)
    s = fl.get_cp(np.array([300, 400, 500, 600]))
    assert s.shape == (4,)
    s = fl.get_v(np.array([300, 400, 500, 600]), 1e6)
    assert s.shape == (4,)
    s = fl.get_density(np.array([300, 400, 500, 600]), 1e6)
    assert s.shape == (4,)
    s = fl.get_s(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_g(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_g_rt(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_h(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]))
    assert s.shape == (2, 4)
    s = fl.get_cp(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]))
    assert s.shape == (2, 4)
    s = fl.get_v(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_density(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_s(np.array([[300], [305]]), 1e6)
    assert s.shape == (2, 1)
    s = fl.get_g(np.array([[300], [305]]), 1e6)
    assert s.shape == (2, 1)
    s = fl.get_g_rt(np.array([[300], [305]]), 1e6)
    assert s.shape == (2, 1)
    s = fl.get_h(np.array([[300], [305]]))
    assert s.shape == (2, 1)
    s = fl.get_cp(np.array([[300], [305]]))
    assert s.shape == (2, 1)
    s = fl.get_v(np.array([[300], [305]]), 1e6)
    assert s.shape == (2, 1)
    s = fl.get_density(np.array([[300], [305]]), 1e6)
    assert s.shape == (2, 1)
 def test_broadcast_temperature_ex():
    fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs, [2, 4])
    assert fl.shape == (2, 4)
    assert fl.array_fractions.shape == (2, 4, len(fs.species))
    s = fl.get_s(np.array([300, 400, 500, 600]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_s(np.array([[300, 400, 500, 600], [305, 405, 505, 605]]), 1e6)
    assert s.shape == (2, 4)
    s = fl.get_s(np.array([[300], [305]]), 1e6)
    assert s.shape == (2, 4)
 def test_broadcast_pressure():
    fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs)
    assert fl.shape == tuple()
    assert fl.array_fractions.shape == (len(fs.species),)
    s = fl.get_s(800, np.array([1e5, 2e5, 3e5, 4e5]))
    assert s.shape == (4,)
    s = fl.get_g(800, np.array([1e5, 2e5, 3e5, 4e5]))
    assert s.shape == (4,)
    s = fl.get_g_rt(800, np.array([1e5, 2e5, 3e5, 4e5]))
    assert s.shape == (4,)
    s = fl.get_v(800, np.array([1e5, 2e5, 3e5, 4e5]))
    assert s.shape == (4,)
    s = fl.get_density(800, np.array([1e5, 2e5, 3e5, 4e5]))
    assert s.shape == (4,)
    s = fl.get_s(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]]))
    assert s.shape == (2, 4)
    s = fl.get_g(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]]))
    assert s.shape == (2, 4)
    s = fl.get_g_rt(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]]))
    assert s.shape == (2, 4)
    s = fl.get_v(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]]))
    assert s.shape == (2, 4)
    s = fl.get_density(800, np.array([[1e5, 2e5, 3e5, 4e5], [1.5e5, 2.5e5, 3.5e5, 4.5e5]]))
    assert s.shape == (2, 4)
    s = fl.get_s(800, np.array([[1e5], [1.5e5]]))
    assert s.shape == (2, 1)
    s = fl.get_g(800, np.array([[1e5], [1.5e5]]))
    assert s.shape == (2, 1)
    s = fl.get_g_rt(800, np.array([[1e5], [1.5e5]]))
    assert s.shape == (2, 1)
    s = fl.get_v(800, np.array([[1e5], [1.5e5]]))
    assert s.shape == (2, 1)
    s = fl.get_density(800, np.array([[1e5], [1.5e5]]))
    assert s.shape == (2, 1)
 def test_equilibrium_on_temperature_range():
    fl = gp.fluid({'C2H4': 0.5, 'C2H6': 0.5}, fs)
    fl2 = gp.equilibrium(fl, np.linspace(300, 1000, 3), 1e5)
    assert fl2.shape == (3,)
--- a/tests/test_doc_examples.py
+++ b/tests/test_doc_examples.py
@ -0,0 +1,52 @@
 import re
 from typing import Generator
 def convert_markdown_file(md_filename: str, out_filename: str):
    with open(md_filename, "r") as f_in:
        with open(out_filename, "w") as f_out:
            f_out.write('def run_test():\n')
            for block in markdown_to_code([line for line in f_in]):
                f_out.write(block + '\n')
 def markdown_to_code(lines: list[str], language: str = "python") -> Generator[str, None, None]:
    regex = re.compile(
        r"(?P<start>^```\s*(?P<block_language>(\w|-)*)\n)(?P<code>.*?\n)(?P<end>```)",
        re.DOTALL | re.MULTILINE,
    )
    blocks = [
        (match.group("block_language"), match.group("code"))
        for match in regex.finditer("".join(lines))
    ]
    ret_block_flag = False
    for block_language, block in blocks:
        if block_language == language:
            lines = [line for line in block.splitlines() if line.strip()]
            ret_block_flag = lines[-1] if '=' not in lines[-1] else None
            yield ''
            yield '    print("---------------------------------------------------------")'
            yield ''
            if ret_block_flag:
                yield from ['    ' + str(line) for line in block.splitlines()[:-1]]
            else:
                yield from ['    ' + str(line) for line in block.splitlines()]
            yield f'    print("-- Result (({ret_block_flag})):")'
            yield f'    print(({ret_block_flag}).__repr__().strip())'
        elif ret_block_flag:
            yield '    ref_str = """'
            yield from [str(line) for line in block.splitlines()]
            yield '"""'
            yield f'    print("-- Reference (({ret_block_flag})):")'
            yield '    print(ref_str.strip())'
            yield f'    assert ({ret_block_flag}).__repr__().strip() == ref_str.strip()'
 def test_readme():
    convert_markdown_file('README.md', 'tests/autogenerated_readme.py')
    import autogenerated_readme
    autogenerated_readme.run_test()
--- a/tests/test_elements.py
+++ b/tests/test_elements.py
@ -0,0 +1,42 @@
 import gaspype as gp
 import pytest
 import numpy as np
 def test_elements_from_dict():
    el = gp.elements({'Si': 1, 'H': 1, 'O': 1})
    fl = gp.equilibrium(el, t=1000, p=1e5)
    assert 'SiO' in el.fs.species and \
           'SiH' in el.fs.species and \
           'H2' in el.fs.species
    assert fl.get_x('H2') == pytest.approx(0.3333, abs=0.5)
 def test_elements_from_dict_with_fs():
    fs = gp.fluid_system('Si, O2, H2')
    el = gp.elements({'Si': 1, 'O': 2}, fs)
    fl = gp.equilibrium(el, t=1000, p=1e5)
    assert 'SiO' not in el.fs.species and \
           'Si' in el.fs.species and \
           'O2' in el.fs.species
    assert len(fl.fs.species) == 3
    assert np.sum(el) == 3
 def test_elements_from_fluid():
    fl = gp.fluid({'SiO': 1, 'H2': 1, 'O2': 1})
    el = gp.elements(fl)
    assert 'SiO' in el.fs.species and \
           'SiH' not in el.fs.species and \
           'O2' in el.fs.species and \
           'H2' in el.fs.species
 def test_elements_mass():
    el = gp.elements({'Si': 1, 'O': 2})
    assert el.get_mass() == pytest.approx(0.0601, abs=0.0001)
--- a/tests/test_general.py
+++ b/tests/test_general.py
@ -0,0 +1,49 @@
 import gaspype as gp
 def test_set_and_read_solver():
    tmp = gp.get_solver()
    gp.set_solver('gibs minimization')
    assert gp.get_solver() == 'gibs minimization'
    gp.set_solver(tmp)
 def test_fluid_stacking_concat():
    fl1 = gp.fluid({'O2': 1, 'N2': 0})
    fl2 = gp.fluid({'N2': 1}, fl1.fs)
    fl3 = gp.stack([fl1, fl2])
    assert fl3.shape == (2,)
    fl4 = gp.stack([fl3, fl3])
    assert fl4.shape == (2, 2)
    fl5 = gp.concat([fl3, fl3])
    assert fl5.shape == (4,)
 def test_elements_stacking_concat():
    el1 = gp.elements(gp.fluid({'O2': 1, 'N2': 0}))
    el2 = gp.elements(gp.fluid({'N2': 1}), el1.fs)
    assert el1.fs == el2.fs
    el3 = gp.stack([el1, el2])
    assert el3.shape == (2,)
    el4 = gp.stack([el3, el3])
    assert el4.shape == (2, 2)
    el5 = gp.concat([el3, el3])
    assert el5.shape == (4,)
 def test_element_casting():
    fl1 = gp.fluid({'O2': 1, 'N2': 2, 'H2': 3})
    el1 = gp.elements(fl1)
    assert el1.get_elemental_composition() == {'N': 4.0, 'H': 6.0, 'O': 2.0}
    fs = gp.fluid_system('H2, O2, N2')
    el2 = gp.elements(fl1, fs)
    assert el2.get_elemental_composition() == {'N': 4.0, 'H': 6.0, 'O': 2.0}
--- a/tests/test_membrane.py
+++ b/tests/test_membrane.py
@ -0,0 +1,58 @@
 import gaspype as gp
 # import gaspype.membrane as mb
 import pytest
 def test_oxygen_partial_pressure():
    # Compare equalibrium calculation with oxygen_partial_pressure function
    fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2')
    fl = gp.fluid({'H2O': 0.99, 'H2': 0.01}, fs)
    t = 2500
    ox1 = gp.equilibrium(fl, t, 1e5).get_x('O2') * 1e5  # Pa
    print(ox1)
    ox2 = gp.oxygen_partial_pressure(fl, t, 1e5)
    print(ox2)
    assert ox1 == pytest.approx(ox2, abs=1e-1)  # type: ignore
 """
 def test_voltage_potential():
    fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2')
    fl1 = gp.fluid({'H2O': 0.5, 'H2': 0.5}, fs)
    fl2 = gp.fluid({'O2': 0.2, 'N2': 0.8}, fs)
    potential = mb.voltage_potential(fl1, fl2, 300, 1e5)  # V
    #assert potential == pytest.approx(1.1736986, abs=1e-4)
    potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5)  # V
    assert potential == pytest.approx(0.9397330, abs=1e-4)
    fl1 = gp.fluid({'H2O': 0.01, 'H2': 0.99}, fs)
    fl2 = gp.fluid({'O2': 0.99, 'N2': 0.01}, fs)
    potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5)  # V
    #assert potential == pytest.approx(1.18918092, abs=1e-4)
    fl1 = gp.fluid({'H2O': 0.90, 'H2': 0.10}, fs)
    fl2 = gp.fluid({'O2': 0.20, 'N2': 0.80}, fs)
    potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5)  # V
    assert potential == pytest.approx(0.83813680, abs=1e-4)
 def test_voltage_potential_without_o2():
    fl1 = gp.fluid({'H2O': 0.5, 'CO': 0, 'CO2': 0, 'H2': 0.5})
    fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2')
    fl2 = gp.fluid({'O2': 0.2, 'N2': 0.8}, fs)
    potential = mb.voltage_potential(fl1, fl2, 300, 1e5)  # V
    #assert potential == pytest.approx(1.1736986, abs=1e-4)
    potential = mb.voltage_potential(fl1, fl2, 273.15 + 800, 1e5)  # V
    #assert potential == pytest.approx(0.9397330, abs=1e-4)
 """
--- a/tests/test_operations.py
+++ b/tests/test_operations.py
@ -0,0 +1,152 @@
 import gaspype as gp
 def test_op_same_fluid_systems():
    fl1 = gp.fluid({'N2': 1, 'O2': 1})
    fl2 = gp.fluid({'O2': 1}, fl1.fs)
    fl_ret = fl1 + fl2
    assert isinstance(fl_ret, gp.fluid)
    assert fl1.fs is fl2.fs
    assert fl_ret.fs is fl1.fs
    fl_ret = fl1 - fl2
    assert fl1.fs is fl2.fs
    assert fl_ret.fs is fl1.fs
 def test_op_different_fluid_systems():
    # no fs subset -> new fs
    fl1 = gp.fluid({'N2': 1, 'O2': 1})
    fl2 = gp.fluid({'NH3': 1, 'O2': 2})
    fl_ret = fl1 + fl2
    assert isinstance(fl_ret, gp.fluid)
    assert fl1.fs is not fl_ret.fs
    assert fl2.fs is not fl_ret.fs
    # fl1 is a subset of fl2 -> fl_ret uses fs of fl2
    fl1 = gp.fluid({'N2': 5, 'O2': 1})
    fl2 = gp.fluid({'N2': 11, 'O2': 12, 'NH3': 20})
    fl_ret = fl1 + fl2
    assert fl1.fs is not fl_ret.fs
    assert fl2.fs is fl_ret.fs
    fl_ret = fl2 - fl1
    assert fl1.fs is not fl_ret.fs
    assert fl2.fs is fl_ret.fs
    assert isinstance(fl_ret, gp.fluid)
    assert fl_ret.total == 37
 def test_op_different_fluid_systems_elements():
    # no fs subset -> new fs
    fl1 = gp.fluid({'N2': 1, 'O2': 1})
    fl2 = gp.fluid({'NH3': 1, 'O2': 2})
    el_ret = gp.elements(fl1) + gp.elements(fl2)
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is not el_ret.fs
    el_ret = gp.elements(fl1) - gp.elements(fl2)
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is not el_ret.fs
    # fl1 is a subset of fl2 -> fl_ret uses fs of fl2
    fl1 = gp.fluid({'N2': 1, 'O2': 1})
    fl2 = gp.fluid({'N2': 1, 'O2': 1, 'NH3': 1})
    el_ret = gp.elements(fl1) + gp.elements(fl2)
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is el_ret.fs
    el_ret = gp.elements(fl2) - gp.elements(fl1)
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is el_ret.fs
 def test_op_different_fluid_systems_mixed():
    # no fs subset -> new fs
    fl1 = gp.fluid({'N2': 1, 'O2': 1})
    fl2 = gp.fluid({'NH3': 1, 'O2': 2})
    el_ret = fl1 + gp.elements(fl2)
    assert isinstance(el_ret, gp.elements)
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is not el_ret.fs
    el_ret = gp.elements(fl1) + fl2
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is not el_ret.fs
    assert isinstance(el_ret, gp.elements)
    assert {'H', 'O', 'N'} == el_ret.get_elemental_composition().keys()
    # fl1 is a subset of fl2 -> fl_ret uses fs of fl2
    fl1 = gp.fluid({'N2': 1, 'O2': 1})
    fl2 = gp.fluid({'N2': 1, 'O2': 1, 'NH3': 1})
    el_ret = gp.elements(fl1) + fl2
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is el_ret.fs
    el_ret = fl2 - gp.elements(fl1)
    assert fl1.fs is not el_ret.fs
    assert fl2.fs is el_ret.fs
 def test_op_elements_same_fluid_systems():
    fs = gp.fluid_system('N2, O2')
    el1 = gp.elements({'N': 1, 'O': 1}, fs)
    el2 = gp.elements({'O': 1}, fs)
    el_ret = el1 + el2
    assert isinstance(el_ret, gp.elements)
    assert el1.fs is el2.fs
    assert el_ret.fs is el1.fs
    el_ret = el1 - el2
    assert el1.fs is el2.fs
    assert el_ret.fs is el1.fs
 def test_op_elements_different_fluid_systems():
    fs1 = gp.fluid_system('N2, O2')
    fs2 = gp.fluid_system('O2')
    el1 = gp.elements({'N': 1, 'O': 1}, fs1)
    el2 = gp.elements({'O': 1}, fs2)
    el_ret = el1 + el2
    assert isinstance(el_ret, gp.elements)
    assert el1.fs is not el2.fs
    assert el2.fs is not el_ret.fs
    assert el1.fs is el_ret.fs
    el_ret = el1 - el2
    assert el1.fs is not el2.fs
    assert el2.fs is not el_ret.fs
    assert el1.fs is el_ret.fs
 def test_op_tt():
    fl = gp.fluid({'H2O': 1, 'H2': 2})
    el = gp.elements({'N': 1, 'Cl': 2})
    assert isinstance(fl + el, gp.elements)
    assert 'H' in (fl + el).elements and \
           'Cl' in (fl + el).elements and \
           'O' in (fl + el).elements
--- a/tests/test_results.py
+++ b/tests/test_results.py
@ -0,0 +1,125 @@
 import gaspype as gp
 import numpy as np
 import pytest
 import pandas as pd
 def outp(arr, decr=''):
    print(decr + '    '.join([f'{f*100:8.1f} %' for f in arr]))
 def check_gas_data(composition, reference_file, rel_error=3e-3):
    test_data = np.genfromtxt(reference_file, delimiter='\t', skip_header=1)
    fl = gp.fluid(composition)
    h0, s0 = test_data[0, 3:5]
    t0 = test_data[0, 0]
    for t, p, roh, h, s, cp in test_data:
        print(f'T = {t} K')
        assert fl.get_v(t, p * 1e6) == pytest.approx(1e-3 / roh, rel=rel_error)
        assert fl.get_h(t) - fl.get_h(t0) == pytest.approx(h - h0, rel=rel_error)
        assert fl.get_s(t, p * 1e6) - fl.get_s(t0, p * 1e6) == pytest.approx(s - s0, rel=rel_error)
        assert fl.get_cp(t) == pytest.approx(cp, rel=rel_error)
 def test_density_vs_volume():
    fl = gp.fluid({sp: 1 for sp in gp.species('C#H#(|OH)')})
    t = 858
    p = 2.56e5
    assert fl.get_density(t, p) == pytest.approx(fl.get_mass() / fl.get_v(t, p))
 def test_volume():
    fl = gp.fluid({'O2': 1})  # 1 mol oxygen
    t = 273.15  # K
    p = 1e5  # Pa
    v_ref = 22.710954  # l
    assert fl.get_v(t, p) == pytest.approx(v_ref / 1000)
 def test_h2_data():
    # Compare results to Refprop calculation
    check_gas_data({'H2': 1}, 'tests/test_data/test_data_h2.tsv')
 def test_nh3_data():
    # Compare results to Refprop calculation
    check_gas_data({'NH3': 1}, 'tests/test_data/test_data_nh3_ht.tsv', 4e-2)
 def test_equilibrium():
    # Compare equilibrium calculations to Cycle-Tempo results
    df = pd.read_csv('tests/test_data/cycle_temp_matlab_ref.csv', sep=';', decimal=',').fillna(0)
    fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'C4H10,n-butane', 'H2O', 'H2', 'CO2', 'CO'])
    for index, row in df.iterrows():
        compositions = {'CH4': row['m CH4 /g/s'],
                        'C2H6': row['m C2H6 /g/s'],
                        'C3H8': row['m C3H8 /g/s'],
                        'C4H10,n-butane': row['m C4H10 /g/s'],
                        'H2O': row['m H2O /g/s']
                        }
        reference_values = [v for v in row[
            ['x CH4.1', 'x C2H6', 'x C3H8', 'x C4H10',
             'x H2O.1', 'x H2', 'x CO2', 'x CO']]]
        t = row['T /°C'] + 273.15
        p = row['p /bar abs'] * 1e5
        carbon = row['x C(s)']
        # Compare only results without solid carbon in the equilibrium because
        # this code does not consider solids
        if carbon == 0:
            mass_comp = np.array([compositions[s] if s in compositions else 0 for s in fs.species])
            molar_comp = mass_comp / fs.array_molar_mass / np.sum(mass_comp / fs.array_molar_mass)
            fl = gp.fluid(molar_comp, fs)
            result_values = gp.equilibrium(fl, t, p).array_fractions
            print(index, gp.get_solver(), '----')
            print(molar_comp)
            outp(result_values, 'Under test: ')
            outp(reference_values, 'Reference:  ')
            assert result_values == pytest.approx(reference_values, abs=1e-3, rel=0.01)
 def test_carbon():
    # Compare if solid carbon is in equilibrium present to Cycle-Tempo results
    df = pd.read_csv('tests/test_data/cycle_temp_matlab_ref.csv', sep=';', decimal=',').fillna(0)
    fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'C4H10,n-butane', 'H2O', 'H2', 'CO2', 'CO'])
    for index, row in df.iterrows():
        compositions = {'CH4': row['m CH4 /g/s'],
                        'C2H6': row['m C2H6 /g/s'],
                        'C3H8': row['m C3H8 /g/s'],
                        'C4H10,n-butane': row['m C4H10 /g/s'],
                        'H2O': row['m H2O /g/s']
                        }
        t = row['T /°C'] + 273.15
        p = row['p /bar abs'] * 1e5
        carbon = row['x C(s)']
        mass_comp = np.array([compositions[s] if s in compositions else 0 for s in fs.species])
        molar_comp = mass_comp / fs.array_molar_mass / np.sum(mass_comp / fs.array_molar_mass)
        fl = gp.fluid(molar_comp, fs)
        result_values = gp.carbon_activity(fl, t, p)
        print('----')
        print(f'Under test, carbon activity:     {result_values}')
        print(f'Reference carbon amount in mol:  {carbon}')
        if carbon > 0:
            assert result_values > 0.9
        else:
            assert result_values < 1.1
--- a/tests/test_results_cantera.py
+++ b/tests/test_results_cantera.py
@ -0,0 +1,49 @@
 import gaspype as gp
 import numpy as np
 # import pytest
 import cantera as ct  # type: ignore
 def test_equilibrium_cantera():
    # Compare equilibrium calculations to Cantera results
    # gp.set_solver('system of equations')
    # gp.set_solver('gibs minimization')
    # fs = gp.fluid_system(['CH4', 'C2H6', 'C3H8', 'H2O', 'H2', 'CO2', 'CO', 'O2'])
    fs = gp.fluid_system(['CH4', 'H2O', 'H2', 'CO2', 'CO', 'O2'])
    # fs = gp.fluid_system([s for s in flow1.species_names if s in gps])
    composition = gp.fluid({'H2': 1}, fs) +\
        gp.fluid({'CH4': 1}, fs) * np.linspace(0, 0.05, 30) +\
        gp.fluid({'O2': 1}, fs) * np.expand_dims(np.linspace(0, 0.5, 30), axis=1)
    t = 1495 + 273.15  # K
    p = 1e5  # Pa
    fl = gp.equilibrium(composition, t, p)
    data = fl.get_x()
    gp_result_array = np.reshape(data, (data.shape[0] * data.shape[1], data.shape[2]))
    flow1 = ct.Solution('gri30.yaml')  # type: ignore
    ct_results = []
    comp = (composition.array_fractions[i, j] for i in range(composition.shape[0]) for j in range(composition.shape[1]))
    for c in comp:
        comp_dict = {s: v for s, v in zip(fs.species, c)}
        flow1.TP = t, p
        flow1.X = comp_dict
        flow1.equilibrate('TP')  # type: ignore
        indeces = [i for flsn in fs.active_species for i, sn in enumerate(flow1.species_names) if flsn == sn]  # type: ignore
        ct_results.append(flow1.X[indeces])  # type: ignore
        #if flow1.X[indeces][0] > 0.01:
        #    print(flow1.X[indeces])
    ct_result_array = np.stack(ct_results)  # type: ignore
    max_deviation = np.max(np.abs((gp_result_array - ct_result_array)))
    mean_deviation = np.mean(np.abs((gp_result_array - ct_result_array)))
    assert max_deviation < 0.04
    assert mean_deviation < 2e-4
--- a/tests/test_slicing.py
+++ b/tests/test_slicing.py
@ -0,0 +1,39 @@
 import gaspype as gp
 import numpy as np
 fs = gp.fluid_system('CO, CO2, H2, O2, H2O, N2')
 fl = gp.fluid({'H2O': 0.99, 'H2': 0.01}, fs) * np.ones([2, 3, 4])
 el = gp.elements(fl)
 def test_str_index():
    assert fl['CO2'].shape == (2, 3, 4)
    assert el['C'].shape == (2, 3, 4)
 def test_str_list_index():
    assert fl[['CO2', 'H2', 'CO']].shape == (2, 3, 4, 3)
    assert el[['C', 'H', 'O']].shape == (2, 3, 4, 3)
 def test_int_list_index():
    assert fl[[1, 2, 0, 5]].shape == (2, 3, 4, 4)
    assert el[[1, 2, 0, 3]].shape == (2, 3, 4, 4)
 def test_mixed_list_index():
    assert el[[1, 'H', 0, 'O']].shape == (2, 3, 4, 4)
 def test_int_index():
    assert fl[5].shape == (2, 3, 4)
    assert el[-1].shape == (2, 3, 4)
 def test_slice_index():
    assert fl[0:3].shape == (2, 3, 4, 3)
    assert fl[:].shape == (2, 3, 4, 6)
    assert el[0:3].shape == (2, 3, 4, 3)
    assert el[:].shape == (2, 3, 4, 4)
--- a/tests/test_species.py
+++ b/tests/test_species.py
@ -0,0 +1,24 @@
 import gaspype as gp
 def test_patter_filter():
    species_list = gp.species('H*O')
    assert 'H2O' in species_list
 def test_regex_filter():
    species_list = gp.species('H.*O', use_regex=True)
    assert 'H2O' in species_list
 def test_element_filter():
    species_list = gp.species(element_names='O, Cl')
    assert 'ClO2' in species_list
    species_list = gp.species(element_names=['O', 'Cl'])
    assert 'ClO2' in species_list and 'Cl2' in species_list and 'O2' in species_list
 def test_combined_filter():
    species_list = gp.species('Cl*', 'O, Cl')
    assert 'ClO2' in species_list and 'Cl2' in species_list and 'O2' not in species_list
--- a/tests/test_to_pandas.py
+++ b/tests/test_to_pandas.py
@ -0,0 +1,23 @@
 import gaspype as gp
 import numpy as np
 import pandas as pd
 def test_fluid():
    fl = gp.fluid({'O2': 1, 'H2': 2, 'H2O': 3})
    df = pd.DataFrame(list(fl))
    assert df.shape == (1, 3)
    df = pd.DataFrame(list(fl * np.array([1, 2, 3, 4])))
    assert df.shape == (4, 3)
 def test_elements():
    fl = gp.fluid({'O2': 1, 'H2': 2, 'H2O': 3})
    df = pd.DataFrame(list(gp.elements(fl)))
    assert df.shape == (1, 2)
    df = pd.DataFrame(list(gp.elements(fl * np.array([1, 2, 3, 4]))))
    assert df.shape == (4, 2)