Anaconda Environment for interpreter.py

[mayor-slash]

Hello,
I am trying to convert my own mechanisms to the required npz file.
With my current setup i can't manage to to this.
python interpreter.py -i h2o2.yaml

C:\Users\neuma\anaconda3\envs\reac-env\Lib\site-packages\torch\__init__.py:749: UserWarning: torch.set_default_tensor_type() is deprecated as of PyTorch 2.1, please use torch.set_default_dtype() and torch.set_default_device() as alternatives. (Triggered internally at ..\torch\csrc\tensor\python_tensor.cpp:433.)
  _C._set_default_tensor_type(t)
Processing mechanism h2o2.yaml
C:\Users\neuma\anaconda3\envs\reac-env\Lib\site-packages\reactorch\solution.py:76: UserWarning: Creating a tensor from a list of numpy.ndarrays is extremely slow. Please consider converting the list to a single numpy.ndarray with numpy.array() before converting to a tensor. (Triggered internally at ..\torch\csrc\utils\tensor_new.cpp:277.)
  self.molecular_weights = torch.Tensor([self.gas.molecular_weights]).T.to(self.device)
Traceback (most recent call last):
  File "C:\Users\neuma\Documents\Arrhenius\interpreter.py", line 39, in <module>
    sol = rt.Solution(mech_yaml=mech_yaml, device=torch.device('cpu'),
          ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "C:\Users\neuma\anaconda3\envs\reac-env\Lib\site-packages\reactorch\solution.py", line 88, in __init__
    self.set_reactions()
  File "C:\Users\neuma\anaconda3\envs\reac-env\Lib\site-packages\reactorch\import_kinetics.py", line 77, in set_reactions
    self.reaction[i] = {'equation': self.gas.reaction_equations(i)}
                                    ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
  File "build\\python\\cantera\\kinetics.pyx", line 240, in cantera.kinetics.Kinetics.reaction_equations
TypeError: 'int' object is not iterable

My guess is that my cantera/pytorch/reactorch version is uncompatible. I would want to avoid modifying the interpreter.py script. If you could provide me with a requirement.txt to duplicate your environments, that would be great.

conda list of my current environment yields:

packages in environment at C:\Users\neuma\anaconda3\envs\reac-env:

Name                    Version                   Build  Channel
blas                      1.0                         mkl
bzip2                     1.0.8                h2bbff1b_6
ca-certificates           2024.3.11            haa95532_0
cantera                   3.0.0           py311h859585b_1    cantera
contourpy                 1.2.1                    pypi_0    pypi
cycler                    0.12.1                   pypi_0    pypi
filelock                  3.15.1                   pypi_0    pypi
fonttools                 4.53.0                   pypi_0    pypi
fsspec                    2024.6.0                 pypi_0    pypi
hdf5                      1.12.1               h51c971a_3
icc_rt                    2022.1.0             h6049295_2
intel-openmp              2021.4.0                 pypi_0    pypi
jinja2                    3.1.4                    pypi_0    pypi
kiwisolver                1.4.5                    pypi_0    pypi
libcantera                3.0.0                h82bb817_1    cantera
libffi                    3.4.4                hd77b12b_1
markupsafe                2.1.5                    pypi_0    pypi
matplotlib                3.9.0                    pypi_0    pypi
mkl                       2021.4.0                 pypi_0    pypi
mkl-service               2.4.0           py311h2bbff1b_1
mkl_fft                   1.3.8           py311h2bbff1b_0
mkl_random                1.2.4           py311h59b6b97_0
mpmath                    1.3.0                    pypi_0    pypi
networkx                  3.3                      pypi_0    pypi
numpy                     1.26.4          py311hdab7c0b_0
numpy-base                1.26.4          py311hd01c5d8_0
openssl                   3.0.14               h827c3e9_0
packaging                 24.1                     pypi_0    pypi
pillow                    10.3.0                   pypi_0    pypi
pip                       24.0            py311haa95532_0
pyparsing                 3.1.2                    pypi_0    pypi
python                    3.11.9               he1021f5_0
python-dateutil           2.9.0.post0              pypi_0    pypi
reactorch                 0.1.1                    pypi_0    pypi
ruamel.yaml               0.17.21         py311h2bbff1b_0
scipy                     1.13.1                   pypi_0    pypi
setuptools                69.5.1          py311haa95532_0
six                       1.16.0                   pypi_0    pypi
sqlite                    3.45.3               h2bbff1b_0
sympy                     1.12.1                   pypi_0    pypi
tbb                       2021.12.0                pypi_0    pypi
tk                        8.6.14               h0416ee5_0
torch                     2.3.1+cu118              pypi_0    pypi
torchaudio                2.3.1+cu118              pypi_0    pypi
torchvision               0.18.1+cu118             pypi_0    pypi
typing-extensions         4.12.2                   pypi_0    pypi
tzdata                    2024a                h04d1e81_0
vc                        14.2                 h2eaa2aa_1
vs2015_runtime            14.29.30133          h43f2093_3
wheel                     0.43.0          py311haa95532_0
xz                        5.4.6                h8cc25b3_1
zlib                      1.2.13               h8cc25b3_1