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phasepy's Issues

Installing with “pip install phasepy” not working

I tried installing phasepy using the “pip install phasepy” command on Windows 10. It did not work. Here is the error message:

[...]
building ‘phasepy.coloc_cy’ extension
error: Microsoft Visual C++ 14.0 is required. Get it with “Microsoft Visual Build Tools”: https://visualstudio.microsoft.com/downloads/
————————————

I tried again after downloading Microsoft Visual Studio (2019) with C++ Build Tools.
But the same error message appeared.
The Visual Studio individual components I used for this are:

MSVC v142 - VS 2019 C++ ARM64 Build Tools (v14.24)
MSVC v140 – VS 2015 C++ Build Tools (v14.00)

I also tried with the setup.py method. The same error came up.

Questions:

Is Microsoft Visual Studio really required to install the phasepy package. (It is not specified in the phasepy documentation).
If so, what is the exact C++ component needed.
Is there a specific version of Python which is needed for the phasepy package. I’m using Python 3.7.5 and I tried with 3.8.0 (and it did not work).

Thanks for your help

Add new features

Hello Gustavo, How are you?

I would like to add a new alpha function and a new mixing rule to phasepy. How could I run my modifications? Is it necessary to use a specific compiler? In jupyter notebook I couldn't.

Division Zero Error Zfactor

Running on ARM64 Android Termux perfectly

In [5] at file 2. Property calculation from Cubic EoS.ipynb

/data/data/com.termux/files/usr/lib/python3.9/site-packages/phasepy/cubic/cubicpure.py:426: RuntimeWarning: divide by zero encountered in divide zfactor = np.sqrt(a/ci*10**5/100**6)*10**-10

Does the order in which mixture components are defined is important?

Hello. Thanks for making this project available as a python package. I was testing your available example 4. Two phase flash (TP) and whilst testing I change the order of the components in which the mixture is defined. So in the 2nd code box I changed from.

mix = ethanol + water 
to 
mix = water + ethanol

And the result for the phase composition equilibrium is not the same. It seems that the answer is changed to the value of the composition (Z vector). I'm pretty interested in using this package for experimenting with ML models in order to improve the initial guess for the LV fractions. So, I'm concern in how to include more components into the mixture if an specific order is needed.

Thanks for your help!

Successful Compilation under Android Termux

I had installed previous version without any error but upgrading gives this error.
Current installed version

~ $ pip list| grep phase
phasepy                            0.0.51

New version error...

Compiling phasepy/src/coloc_cy.pyx because it changed.
      [1/1] Cythonizing phasepy/src/coloc_cy.pyx
      /data/data/com.termux/files/usr/lib/python3.9/site-packages/Cython/Compiler/Main.py:381: FutureWarning: Cython directive 'language_level' not set, using '3str' for now (Py3). This has changed from earlier releases! File: /data/data/com.termux/files/usr/tmp/pip-install-97hqrqhn/phasepy_8d2e91d0ff404d17baed653aa79e6f34/phasepy/src/coloc_cy.pyx
        tree = Parsing.p_module(s, pxd, full_module_name)
      building 'phasepy.coloc_cy' extension
      creating build/temp.linux-aarch64-3.9
      creating build/temp.linux-aarch64-3.9/phasepy
      creating build/temp.linux-aarch64-3.9/phasepy/src
      gcc-11 -Wno-unused-result -Wsign-compare -Wunreachable-code -DNDEBUG -g -fwrapv -O3 -Wall -fstack-protector-strong -O3 -fstack-protector-strong -O3 -fPIC -I/data/data/com.termux/files/usr/include/python3.9 -c phasepy/src/coloc_cy.c -o build/temp.linux-aarch64-3.9/phasepy/src/coloc_cy.o
      phasepy/src/coloc_cy.c: In function '__pyx_add_acquisition_count_locked':
      phasepy/src/coloc_cy.c:28692:34: error: wrong type argument to increment
      28692 |     result = (*acquisition_count)++;
            |                                  ^~
      phasepy/src/coloc_cy.c: In function '__pyx_sub_acquisition_count_locked':
      phasepy/src/coloc_cy.c:28702:34: error: wrong type argument to decrement
      28702 |     result = (*acquisition_count)--;
            |                                  ^~
      error: command '/data/data/com.termux/files/usr/bin/gcc-11' failed with exit code 1
      [end of output]

  note: This error originates from a subprocess, and is likely not a problem with pip.
  ERROR: Failed building wheel for phasepy
  Running setup.py clean for phasepy
Failed to build phasepy
ERROR: Could not build wheels for phasepy, which is required to install pyproject.toml-based projects

mix.unifac()

I get in invalid syntax error on the call to the mix.unifac() function

what about gdem and dem method in math.py

dear author:
I'm read code into math.py. I'm wondering about gdem and dem method to do? Could you explain some detail about this two or give me a hint or math formula reffering?
Thank you.

Difficulty Installing PhasePy

I would like to start using phasepy for my LLE correlation and regression tasks. I have installed it via PyCharm (my preferred IDE) and PyCharm tells me it is functional. However, when I try to reproduce the LLE calculation found in the documentation, I am told that the references "component", "mixture", "preos", and "equilibrium" cannot be found (the precise error is Cannot find reference 'component' in 'phasepy.py | __init__.py', etc.) and that the reference "tpd_min" cannot be resolved; therefore, of course, the example script does not run.
Can anyone tell me what I am doing wrong, or how to fix this bug (if that is what it is)?

Fit VL-coexistence curve from experimental data

I have some experimental data of water with these columns
Index(['T_K', 'dens_vap', 'dens_uncertainty', 'dens_liq', 'dens_liq_uncertainty', 'psat', 'psat_uncertainty', 'lnzsat', 'lnzsat_uncertainty']

How would I generate a VL-coexistence curve, plot it, and be able to interpolate at points on the curve

Thanks,
Greg

Help with calculating LLEs

Dear Gustavo,

I hope you are doing great! I am trying to use your really cool package phasepy to calculate some LLEs. I have parameters for both NRTL and UNIQUAC. However, I am not able to reproduce the LLE data points from either of those models using phasepy.

For instance, I have the following info from a binary LLE:

Compound 1: METHANE, TETRACHLORO
- r1 = 3.39
- q1 = 2.91
Compound 2: CYCLOHEXANE, METHYL, PERFLUORO
- r2 = 7.0735
- q2 = 6.44
a12_uniquac = 37.21 @ T=278.15
a21_uniquac = 155.16 @ T=278.15
T: 278.15 K
At this conditions, the LLE compositions should be:
- x1 in phase 1 = 0.295
- x1 in phase 2 = 0.9478

Notice that the expected equilibrium compositions should match exactly the prediction from UNIQUAC because they are smoothed values from UNIQUAC predictions, and correspond to a single-solution Gibbs energy of mixing curve. I got all the data from Vol. 5 of the DECHEMA Chemistry data series. I am able to reproduce the expected equilibrium compositions with my inhouse implementation of UNIQUAC and by solving the isoactivity criterion. However, my implementation depends a lot on the initial guesses of the compositions. This is the reason why I am trying phasepy as I discovered that many of these things have been coded already by you.

I copy my current code here:

from phasepy import component, mixture, virialgamma
from phasepy.equilibrium import lle, lle_init

methane_tetrachloro = component(name='methane_tetrachloro', ri=3.39, qi=2.91)
cyclohexane_methyl_perfluoro = component(name='cyclohexane_methyl_perfluoro', ri=7.0735, qi=6.44)
mix = mixture(methane_tetrachloro, cyclohexane_methyl_perfluoro)
a0 = np.array([[0, 37.21],
              [155.16, 0]])
a1 = np.array([[0, 0],
             [0, 0]])
mix.uniquac(a0, a1)
phase_equilibrium_model = virialgamma(mix, virialmodel='ideal_gas', actmodel='uniquac')
T = 278.15 # K
P = 1.01325 # bar
x0_ref = np.array([0.29, .9])
x0_I, x0_II = lle_init(x0_ref, T, P, phase_equilibrium_model)
LLE = lle(x0_I, x0_II, x0_ref, T, P, phase_equilibrium_model, full_output=True)
x_I_eq, x_II_eq = LLE.X

Would you mind taking a look at my code and see whether I am doing something wrong? I hope you find sometime to help me with this problem...I am super happy to contribute back to phasepy whatever I implement.Thank you so much Gustavo!

Additional properties of a mixture

Hi,

I have tried using phasepy to analyze the behavior of a mixture of 11 components - as a gas - and comparing the results with the AGA8 code (https://pages.nist.gov/AGA8/). I have been looking specifically at density, Z, entropy, enthalpy, heat capacities and speed of sound.

Quite curiously, I get very similar results for density and Z between phasepy and AGA8, but all the other properties are very far off from one another. This is what I get:

Property	PhasePy	AGA8
Molar density (mol/l)	0.0424631	0.0424358
Compressibility factor (Z)	0.996037	0.996618
Residual Entropy (J/mol-K)	-0.0671334	5.050331
Residual Enthalpy (J/mol)	-28.8389	-439.650
Residual isochoric heat capacity (J/mol-K)	0.017577	32.6788
Residual isobaric heat capacity (J/mol-K)	0.152745	41.1268
Speed of sound (m/s)	437.46	379.25

I have verified the AGA8 results with the Excel interface and the Fortran interface. The code I have used for phasepy is below:

from __future__ import division, print_function, absolute_import

import numpy as np
from phasepy import preos, component, mixture

# KIJ interaction coefficients
#       Methane,  Nitrogen  CO2     Ethane   Propane Isobutane Butane Isopentane Pentane  Hexane   H2S
KIJ = [[0.00000, 0.02890, 0.09780, -0.0059, 0.01190, 0.02560, 0.01850, -0.0056, 0.02300, 0.04000, 0.00000],
       [0.02890, 0.00000, -0.0122, 0.05330, 0.08780, 0.10330, 0.07110, 0.09220, 0.10000, 0.14960, 0.16520],
       [0.09780, -0.0122, 0.00000, 0.13000, 0.13150, 0.13000, 0.13520, 0.12190, 0.12520, 0.11000, 0.09670],
       [-0.0059, 0.05330, 0.13000, 0.00000, 0.00110, -0.0067, 0.00890, 0.00000, 0.00780, -0.0400, 0.09520],
       [0.01190, 0.08780, 0.13150, 0.00110, 0.00000, -0.0078, 0.00330, 0.01110, 0.02670, 0.00070, 0.08780],
       [0.02560, 0.10330, 0.13000, -0.0067, -0.0078, 0.00000, -0.0004, 0.00000, 0.00000, 0.00000, 0.04740],
       [0.01850, 0.07110, 0.13520, 0.00890, 0.00330, -0.0004, 0.00000, 0.00000, 0.01740, -0.0056, 0.00000],
       [-0.0056, 0.09220, 0.12190, 0.00000, 0.01110, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000, 0.00000],
       [0.02300, 0.10000, 0.12520, 0.00780, 0.02670, 0.00000, 0.01740, 0.00000, 0.00000, 0.00000, 0.06300],
       [0.04000, 0.14960, 0.11000, -0.0400, 0.00070, 0.00000, -0.0056, 0.00000, 0.00000, 0.00000, 0.00000],
       [0.00000, 0.16520, 0.09670, 0.09520, 0.08780, 0.04740, 0.00000, 0.00000, 0.06300, 0.00000, 0.00000]]

KIJ = np.array(KIJ)

# Critical properties of pure chemicals
#        Mw       Tc (K)  Pc (bar) Vc(cm3/mol) Zc     omega
DATA = [[16.043 , 190.56 , 46.00  , 99.0     , 0.288, 0.011],
        [28.0135, 126.2  , 33.94  , 89.5     , 0.29 , 0.040],
        [44.01  , 304.2  , 73.76  , 94.0     , 0.274, 0.228],
        [30.07  , 305.36 , 48.80  , 146.0    , 0.284, 0.099],
        [44.097 , 369.9  , 42.50  , 199.0    , 0.281, 0.152],
        [58.123 , 407.84 , 36.40  , 256.0    , 0.282, 0.177],
        [58.123 , 425.2  , 37.90  , 257.0    , 0.274, 0.193],
        [72.15  , 460.37 , 33.50  , 313.0    , 0.27 , 0.228],
        [72.15  , 469.7  , 33.70  , 310.0    , 0.269, 0.249],
        [86.177 , 507.5  , 30.30  , 366.0    , 0.264, 0.305],
        [34.082 , 373.2  , 89.37  , 98.5     , 0.284, 0.245]]

DATA = np.array(DATA)


data = [('Methane', 0.8256), ('Nitrogen', 0.0116) , ('CO2', 0.0135)   , ('Ethane', 0.0572), 
        ('Propane', 0.0449), ('Isobutane', 0.0117), ('Butane', 0.0195), ('Isopentane', 0.0085), 
        ('Pentane', 0.0038), ('Hexane', 0.0025)   , ('H2S', 0.0012)]

row = 0
phasepy_components = []
compositions = []

for name, fraction in data:
    comp = component(name=name, Tc=DATA[row, 1], Pc=DATA[row, 2], Vc=DATA[row, 3],
                     Zc=DATA[row, 4], w=DATA[row, 5], Mw=DATA[row, 0])

    phasepy_components.append(comp)
    compositions.append(fraction)

    if row == 1:
        # Create th mixture as 2 components are done already
        mix = mixture(phasepy_components[0], phasepy_components[1])
    elif row > 1:
        # Add to the existing mixture
        mix.add_component(phasepy_components[-1])

    row += 1

mix.kij_cubic(KIJ)
eos = preos(mix, mixrule='qmr')

T = 288.15   # K
P = 1.01325  # bar
x = np.array(compositions)
print('Molar density                    : ', 1e3*eos.density(x, T, P, 'V'), 'mol/l')
print('Compressibility factor (Z)       : ', eos.Zmix(x, T, P)[0])

# Thermal derived properties
Sr = eos.EntropyR(x, T, P, 'V')
Hr = eos.EnthalpyR(x, T, P, 'V')
Cvr = eos.CvR(x, T, P, 'V')
Cpr = eos.CpR(x, T, P, 'V')

# ideal gas heat capacities, better values can be obtained with DIPPR 801 correlations
r = 8.314  # J / mol K
CvId = 3*r/2
CpId = 5*r/2
w = eos.speed_sound(x, T, P, 'V', CvId=CvId, CpId=CpId)

print('Residual Entropy                 : ', Sr , 'J/mol-K')
print('Residual Enthalpy                : ', Hr , 'J/mol')
print('Residual isochoric heat capacity : ', Cvr, 'J/mol-K')
print('Residual isobaric heat capacity  : ', Cpr, 'J/mol-K')
print('Speed of sound                   : ', w  , 'm/s')

I am sure I am missing something obvious - could you please explain what that would be?

Thank you in advance.

Cannot install phasepy in 3.10 on Windows Environment: Getting Requirements to build wheel did not run successfully

Hi, I'm trying to install phasepy on my windows machine using python 3.10. Use many other python packages already and I made sure that I wasn't missing cython but to no avail.

Attached is the command line output.

pip install phasepy
Collecting phasepy
Using cached phasepy-0.0.51.tar.gz (222 kB)
Installing build dependencies ... done
Getting requirements to build wheel ... error
error: subprocess-exited-with-error

× Getting requirements to build wheel did not run successfully.
│ exit code: 1
╰─> [17 lines of output]
Traceback (most recent call last):
File "C:\Users\me\AppData\Local\Programs\Python\Python310\lib\site-packages\pip_vendor\pyproject_hooks_in_process_in_process.py", line 353, in
main()
File "C:\Users\me\AppData\Local\Programs\Python\Python310\lib\site-packages\pip_vendor\pyproject_hooks_in_process_in_process.py", line 335, in main
json_out['return_val'] = hook(**hook_input['kwargs'])
File "C:\Users\me\AppData\Local\Programs\Python\Python310\lib\site-packages\pip_vendor\pyproject_hooks_in_process_in_process.py", line 118, in get_requires_for_build_wheel
return hook(config_settings)
File "C:\Users\me\AppData\Local\Temp\pip-build-env-5n_vq2f_\overlay\Lib\site-packages\setuptools\build_meta.py", line 341, in get_requires_for_build_wheel
return self.get_build_requires(config_settings, requirements=['wheel'])
File "C:\Users\me\AppData\Local\Temp\pip-build-env-5n_vq2f\overlay\Lib\site-packages\setuptools\build_meta.py", line 323, in get_build_requires
self.run_setup()
File "C:\Users\me\AppData\Local\Temp\pip-build-env-5n_vq2f\overlay\Lib\site-packages\setuptools\build_meta.py", line 487, in run_setup
super(BuildMetaLegacyBackend,
File "C:\Users\me\AppData\Local\Temp\pip-build-env-5n_vq2f\overlay\Lib\site-packages\setuptools\build_meta.py", line 338, in run_setup
exec(code, locals())
File "", line 35, in
NameError: name 'build_ext' is not defined
[end of output]

note: This error originates from a subprocess, and is likely not a problem with pip.
error: subprocess-exited-with-error

× Getting requirements to build wheel did not run successfully.
│ exit code: 1
╰─> See above for output.

note: This error originates from a subprocess, and is likely not a problem with pip.

Bug due to Numpy (>1.20) deprecating " np.int"

Many thanks for @gustavochm Genius work！
When I use fit_rk model,here comes a little bug due to Numpy (>1.20) deprecating " np.int".
After many attempts, I found that the easiest way to do this is to install pip install numpy==1.19.5
In case others have similar problems, this issue is hereby opened.

Thanks again for @gustavochm Genius work

Thank You for Phasepy and Seeking Guidance

Dear Gustavochm,
I wanted to express my sincere appreciation for your work on the Phasepy software. As a beginner in this field, I have found your software to be incredibly valuable, and I am eager to learn more about it.
I have been using Phasepy to perform phase equilibrium calculations for various components, such as CO2, H2O, and CH4, using the UNIFAC model. While I have consulted the "Parameters of the Modified UNIFAC (Dortmund) Model" database, I am still unsure about how to determine the GC and Ant parameters for these specific components and perform accurate calculations.
I was wondering if you could offer some guidance or point me in the right direction. If you have any resources, documentation, or relevant literature that could help me better understand how to use the UNIFAC model and the Phasepy software, I would greatly appreciate it.
Your expertise and insights would be invaluable to me as I continue to learn and apply these tools in my research. Thank you for your time and consideration.
Best regards

Mixture not working

The code from "phasepy/examples/Components and mixtures.ipynb" produces this:

---------------------------------------------------------------------------
AttributeError                            Traceback (most recent call last)
<ipython-input-4-a71afce738b2> in <module>
----> 1 mix = mixture(ethanol, water)
      2 mix.names
      3 ['ethanol', 'water']
      4 mix.nc
      5 2

~/anaconda3_501/lib/python3.6/site-packages/phasepy/mixtures.py in __init__(self, component1, component2)
    247         self.GC = [component1.GC,  component2.GC]
    248 
--> 249         self.m = [component1.m, component2.m]
    250         self.sigma = [component1.sigma, component2.sigma]
    251         self.e = [component1.e, component2.e]

AttributeError: 'component' object has no attribute 'm'

Phase diagrams?

Hi,

thank you for making your code available. I am no expert and maybe I am asking very stupid questions, so please bear with me.

I deal with multi-components gas mixtures (with generally 8-10 components) and I would like to generate phase diagrams (pressure and temperature on x and y axes) for the mixtures. Do you know how I can go about leveraging your work to achieve that?

thank you in advance.

Can't install it on Arch Linux

Hi, i'm trying to install it on Arch Linux 5.13.13-arch1-1 And I'm getting the following output in pip:
I've tried both installing it on my system and on a virtual environment to avoid conflicts with other packages, but in neither cases it works.

Collecting phasepy
  Using cached phasepy-0.0.50.tar.gz (179 kB)
Requirement already satisfied: numpy in ./lib/python3.9/site-packages (from phasepy) (1.21.2)
Requirement already satisfied: scipy in ./lib/python3.9/site-packages (from phasepy) (1.7.1)
Requirement already satisfied: pandas in ./lib/python3.9/site-packages (from phasepy) (1.3.2)
Requirement already satisfied: pytz>=2017.3 in ./lib/python3.9/site-packages (from pandas->phasepy) (2021.1)
Requirement already satisfied: python-dateutil>=2.7.3 in ./lib/python3.9/site-packages (from pandas->phasepy) (2.8.2)
Requirement already satisfied: six>=1.5 in ./lib/python3.9/site-packages (from python-dateutil>=2.7.3->pandas->phasepy) (1.16.0)
Building wheels for collected packages: phasepy
  Building wheel for phasepy (setup.py): started
  Building wheel for phasepy (setup.py): finished with status 'error'
  ERROR: Command errored out with exit status 1:
   command: /home/ruther/installs/phasepy/phasepy/bin/python -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/setup.py'"'"'; __file__='"'"'/tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' bdist_wheel -d /tmp/pip-wheel-y_fx1gj5
       cwd: /tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/
  Complete output (81 lines):
  running bdist_wheel
  running build
  running build_py
  creating build
  creating build/lib.linux-x86_64-3.9
  creating build/lib.linux-x86_64-3.9/phasepy
  copying phasepy/saft_forcefield.py -> build/lib.linux-x86_64-3.9/phasepy
  copying phasepy/mixtures.py -> build/lib.linux-x86_64-3.9/phasepy
  copying phasepy/math.py -> build/lib.linux-x86_64-3.9/phasepy
  copying phasepy/constants.py -> build/lib.linux-x86_64-3.9/phasepy
  copying phasepy/__init__.py -> build/lib.linux-x86_64-3.9/phasepy
  creating build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/wongsandler.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/vtcubicpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/vtcubicmix.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/volume_solver.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/vdwpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/vdwmix.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/tsatpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/qmr.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/psatpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/mixingrules.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/mhv1.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/mhv.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/cubicpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/cubicmix.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/cubic.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/alphas.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  copying phasepy/cubic/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
  creating build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/stability.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/multiflash.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/lle.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/hazt.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/hazb.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/flash.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/equilibriumresult.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/dew.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/bubble.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  copying phasepy/equilibrium/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
  creating build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/ternaryfit.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/fitvt.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/fitpsat.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/fitmulticomponent.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/fitcii.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/binaryfit.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  copying phasepy/fit/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/fit
  creating build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/tensionresult.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/sgtpure.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/sgt_beta0.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/reference_component.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/path_sk.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/path_hk.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/linear_spot.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/coloc_z_ds.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/coloc_z.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  copying phasepy/sgt/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
  creating build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/wilson.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/virialgama.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/virial.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/uniquac.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/unifac.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/redlichkister.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/nrtl.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  copying phasepy/actmodels/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
  creating build/lib.linux-x86_64-3.9/phasepy/database
  copying phasepy/database/unifac.xlsx -> build/lib.linux-x86_64-3.9/phasepy/database
  copying phasepy/database/dortmund-2021.xlsx -> build/lib.linux-x86_64-3.9/phasepy/database
  copying phasepy/database/dortmund-2018.xlsx -> build/lib.linux-x86_64-3.9/phasepy/database
  running build_ext
  building 'phasepy.coloc_cy' extension
  creating build/temp.linux-x86_64-3.9
  creating build/temp.linux-x86_64-3.9/phasepy
  creating build/temp.linux-x86_64-3.9/phasepy/src
  gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -march=x86-64 -mtune=generic -O3 -pipe -fno-plt -fno-semantic-interposition -march=x86-64 -mtune=generic -O3 -pipe -fno-plt -march=x86-64 -mtune=generic -O3 -pipe -fno-plt -fPIC -I/home/ruther/installs/phasepy/phasepy/include -I/usr/include/python3.9 -c phasepy/src/coloc_cy.c -o build/temp.linux-x86_64-3.9/phasepy/src/coloc_cy.o
  cc1: fatal error: phasepy/src/coloc_cy.c: No such file or directory
  compilation terminated.
  error: command '/usr/bin/gcc' failed with exit code 1
  ----------------------------------------
  ERROR: Failed building wheel for phasepy
  Running setup.py clean for phasepy
Failed to build phasepy
Installing collected packages: phasepy
    Running setup.py install for phasepy: started
    Running setup.py install for phasepy: finished with status 'error'
    ERROR: Command errored out with exit status 1:
     command: /home/ruther/installs/phasepy/phasepy/bin/python -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/setup.py'"'"'; __file__='"'"'/tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record /tmp/pip-record-uw8ze5si/install-record.txt --single-version-externally-managed --compile --install-headers /home/ruther/installs/phasepy/phasepy/include/site/python3.9/phasepy
         cwd: /tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/
    Complete output (81 lines):
    running install
    running build
    running build_py
    creating build
    creating build/lib.linux-x86_64-3.9
    creating build/lib.linux-x86_64-3.9/phasepy
    copying phasepy/saft_forcefield.py -> build/lib.linux-x86_64-3.9/phasepy
    copying phasepy/mixtures.py -> build/lib.linux-x86_64-3.9/phasepy
    copying phasepy/math.py -> build/lib.linux-x86_64-3.9/phasepy
    copying phasepy/constants.py -> build/lib.linux-x86_64-3.9/phasepy
    copying phasepy/__init__.py -> build/lib.linux-x86_64-3.9/phasepy
    creating build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/wongsandler.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/vtcubicpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/vtcubicmix.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/volume_solver.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/vdwpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/vdwmix.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/tsatpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/qmr.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/psatpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/mixingrules.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/mhv1.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/mhv.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/cubicpure.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/cubicmix.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/cubic.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/alphas.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    copying phasepy/cubic/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/cubic
    creating build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/stability.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/multiflash.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/lle.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/hazt.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/hazb.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/flash.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/equilibriumresult.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/dew.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/bubble.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    copying phasepy/equilibrium/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/equilibrium
    creating build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/ternaryfit.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/fitvt.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/fitpsat.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/fitmulticomponent.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/fitcii.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/binaryfit.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    copying phasepy/fit/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/fit
    creating build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/tensionresult.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/sgtpure.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/sgt_beta0.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/reference_component.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/path_sk.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/path_hk.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/linear_spot.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/coloc_z_ds.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/coloc_z.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    copying phasepy/sgt/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/sgt
    creating build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/wilson.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/virialgama.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/virial.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/uniquac.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/unifac.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/redlichkister.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/nrtl.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    copying phasepy/actmodels/__init__.py -> build/lib.linux-x86_64-3.9/phasepy/actmodels
    creating build/lib.linux-x86_64-3.9/phasepy/database
    copying phasepy/database/unifac.xlsx -> build/lib.linux-x86_64-3.9/phasepy/database
    copying phasepy/database/dortmund-2021.xlsx -> build/lib.linux-x86_64-3.9/phasepy/database
    copying phasepy/database/dortmund-2018.xlsx -> build/lib.linux-x86_64-3.9/phasepy/database
    running build_ext
    building 'phasepy.coloc_cy' extension
    creating build/temp.linux-x86_64-3.9
    creating build/temp.linux-x86_64-3.9/phasepy
    creating build/temp.linux-x86_64-3.9/phasepy/src
    gcc -pthread -Wno-unused-result -Wsign-compare -DNDEBUG -g -fwrapv -O3 -Wall -march=x86-64 -mtune=generic -O3 -pipe -fno-plt -fno-semantic-interposition -march=x86-64 -mtune=generic -O3 -pipe -fno-plt -march=x86-64 -mtune=generic -O3 -pipe -fno-plt -fPIC -I/home/ruther/installs/phasepy/phasepy/include -I/usr/include/python3.9 -c phasepy/src/coloc_cy.c -o build/temp.linux-x86_64-3.9/phasepy/src/coloc_cy.o
    cc1: fatal error: phasepy/src/coloc_cy.c: No such file or directory
    compilation terminated.
    error: command '/usr/bin/gcc' failed with exit code 1
    ----------------------------------------
ERROR: Command errored out with exit status 1: /home/ruther/installs/phasepy/phasepy/bin/python -u -c 'import sys, setuptools, tokenize; sys.argv[0] = '"'"'/tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/setup.py'"'"'; __file__='"'"'/tmp/pip-install-_6694gmq/phasepy_ca664c48d8184bac9c0fc101292d1036/setup.py'"'"';f=getattr(tokenize, '"'"'open'"'"', open)(__file__);code=f.read().replace('"'"'\r\n'"'"', '"'"'\n'"'"');f.close();exec(compile(code, __file__, '"'"'exec'"'"'))' install --record /tmp/pip-record-uw8ze5si/install-record.txt --single-version-externally-managed --compile --install-headers /home/ruther/installs/phasepy/phasepy/include/site/python3.9/phasepy Check the logs for full command output.
WARNING: You are using pip version 20.3.3; however, version 21.2.4 is available.
You should consider upgrading via the '/home/ruther/installs/phasepy/phasepy/bin/python -m pip install --upgrade pip' command.

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