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    specmicp
    @specmicp
    oh yes that would make sense
    autodiff was installed with conda, and the main gcc is used
    Allan Leal
    @allanleal
    The really best way is to adopt conda as a deps manager. If you do, this should not happen. Because the same compiler (provided by conda-forge) will be used to compile both Reaktoro and autodiff.

    and the main gcc is used

    Is this gcc from your system, right?

    specmicp
    @specmicp
    conda env create -f environment.yml should have installed gcc as it is listed there
    unless gcc is treated differently than the other packages ?
    Allan Leal
    @allanleal
    Here is my suggestion:
    1. clean the build dir (rm -rf *)
    2. conda activate reaktoro
    3. cmake .. in the build dir
    Let me show you how the cmake config messages appear here if you have the conda env activated
    -- CCache: Found ccache installed.
    -- CCache: Using ccache to potentially speed up the build operation.
    -- The CXX compiler identification is GNU 9.4.0
    -- Detecting CXX compiler ABI info
    -- Detecting CXX compiler ABI info - done
    -- Check for working CXX compiler: /home/allan/miniconda3/envs/reaktoro/bin/x86_64-conda-linux-gnu-c++ - skipped
    -- Detecting CXX compile features
    -- Detecting CXX compile features - done
    -- CondaAware: Conda environment detected!
    -- CondaAware: Found environment variable CONDA_PREFIX=/home/allan/miniconda3/envs/reaktoro
    -- CondaAware: Setting PYTHON_EXECUTABLE=/home/allan/miniconda3/envs/reaktoro/bin/python
    -- CondaAware: Set CONDA_AWARE_PREFIX=/home/allan/miniconda3/envs/reaktoro
    -- CondaAware: Setting CMAKE_INSTALL_PREFIX=CONDA_AWARE_PREFIX=/home/allan/miniconda3/envs/reaktoro
    -- CondaAware: Appended /home/allan/miniconda3/envs/reaktoro to CMAKE_PREFIX_PATH
    -- CondaAware: Appended /home/allan/miniconda3/envs/reaktoro/include to include directories
    -- CondaAware: Appended /home/allan/miniconda3/envs/reaktoro/lib to link directories
    You can see above that the compiler from the conda environment was used, instead of system's compiler.
    specmicp
    @specmicp
    Yes indeed ! This time the correct compiler got selected
    I guess I must have something out of order the first time
    Sorry about that, it also solved the bug #243 ... I guess default parameters are not the same
    Allan Leal
    @allanleal
    No worries.
    Let me know if you encounter further issues.
    specmicp
    @specmicp
    do you plan to ever go back to the main eigen, or main phreeqc if possible ?
    for coupling with my own software it would be easier no to go through conda (but I recognize it makes everything much easier in all cases)
    Allan Leal
    @allanleal
    You are probably referring to eigen4rtk and phreeqc4rkt packages. The eigen4rtk is a workaround created before Eigen 3.4 version was released. eigen4rtk will eventually not be used, and Eigen (maybe some pinned version) will be used from conda-forge.
    phreeqc4rktincludes some changes in the PHREEQC source code. It will probably continue to exist for a while.
    specmicp
    @specmicp
    ok, thank you for the information
    bgvinayk
    @bgvinayk

    state = ChemicalState(system)
    I'm getting an error in following line which used to work before:
    state.temperature(25.0, "celsius")
    TypeError: temperature(): incompatible function arguments. The following argument types are supported:

    1. (self: reaktoro.reaktoro4py.ChemicalState, arg0: autodiff::detail::Real<1ul, double>) -> None
    2. (self: reaktoro.reaktoro4py.ChemicalState, arg0: autodiff::detail::Real<1ul, double>, arg1: str) -> None
    3. (self: reaktoro.reaktoro4py.ChemicalState) -> autodiff::detail::Real<1ul, double>

    Is there any solution to fix this?

    Allan Leal
    @allanleal
    Hi @bgvinayk , are you using Reaktoro from conda? What is the version?
    There was a new package produced this morning, v2.0rc19, wondering if this is the issue
    Allan Leal
    @allanleal
    There is something indeed going on with the new release.
    Allan Leal
    @allanleal
    You can install the version before:
    conda install reaktoro=2.0.0rc18
    I'll fix the issue with v2.0rc19
    bgvinayk
    @bgvinayk
    I was using reaktoro from colab. Thanks for the temporary solution.
    Allan Leal
    @allanleal
    There was an update of compilers in conda-forge, and then a mismatch of compiler versions used for reaktoro and autodiff. That's the reason. A new package should be available soon.
    Thanks for reporting this.
    cskv
    @cskv
    Dear Allan,
    Dear Allan, is version 2 meant to supersede version 1? In that case I'll wait for some more documentation and rework my examples to run in version 2. I'll be happy to contribute some as well.
    Allan Leal
    @allanleal
    Hi @cskv , yes, v2 is aimed to be a much more capable and efficient version that v1. If you want to contribute, let's have a chat at some point!
    Yuvasriram
    @Yuvasriram
    Hi @allanleal There is an issue with reaktoro while using in colab. How to fix this?
    image.png
    image.png
    Allan Leal
    @allanleal
    Hi @Yuvasriram . New packages for optima and autodiff (dependencies of reaktoro) were produced, and they may be incompatible with the current package for reaktoro that got installed in colab. I'll publish a new reaktoro package in conda to resolve this. Was this happening before? Did you try it two days ago?
    Yuvasriram
    @Yuvasriram
    Hi @allanleal Actually, it was working till 6:30 pm(IST) yesterday. But now, its not working.
    Allan Leal
    @allanleal
    OK, this confirms then my guess (I uploaded new versions for autodiff and optima late yesterday)
    The new package for reaktoro that will work well with these deps is being built by conda at the moment.
    Thanks for reporting this issue.
    Allan Leal
    @allanleal
    It's working for me now on Google Colab.
    Yuvasriram
    @Yuvasriram
    Thanks a lot @allanleal It's working as expected.
    Omar-Zuair
    @Omar-Zuair
    Hi @allanleal , I wanted to ask if I can access the Pitzer parameters on Reaktoro to add ones for new materials or modify them. I want to model CO2 solubility using an aqueous amine solvent and would like to correlate the pitzer parameters using experimental data.
    Allan Leal
    @allanleal
    Hi Omar. ATM the parameters for the Pitzer model are embedded in the implementation (which needs to be decoupled). This is a planned important work, but I don't have an estimate for when this will be implemented. Can you program in C++?
    3 replies
    bgvinayk
    @bgvinayk
    image.png
    Hi Allan. I have installed reaktoro from environment.yml file. But getting an error in above line. Any suggestions?
    image.png
    image.png
    Svetlana Kyas
    @mtsveta
    Hi @bgvinayk! This is Svetlana, postdoc from Allan's team. He is on vocation at the moment, so I will try to help you.
    From the environment.yml file I see that you are installing 1.2.2 version of reaktoro. At the same time, you are calling db = PhreeqcDatabase("minteq.v4.dat") which is a new functionality from the reaktoro v.2. May I ask if you intend to use the reaktoro v1 or v2?