diff --git a/.azure/pipelines.yml b/.azure/pipelines.yml index 230c184b95..a9a5c38032 100644 --- a/.azure/pipelines.yml +++ b/.azure/pipelines.yml @@ -3,11 +3,14 @@ # Add steps that analyze code, save the dist with the build record, publish to a PyPI-compatible index, and more: # https://docs.microsoft.com/en-us/azure/devops/pipelines/ecosystems/anaconda +# test every commit (implicit branches and explicit tags) for breaking +# changes in commit trigger: tags: include: - '*' +# test master nightly for breaking changes in dependencies schedules: - cron: "0 0 * * *" displayName: Daily midnight build @@ -34,13 +37,8 @@ stages: steps: - template: templates/install.yml parameters: - python_version: 3 conda_packages: 'hunspell' - - - bash: | - source activate myEnvironment - pip install pyspelling - displayName: Install pip packages + pip_packages: pyspelling - bash: | wget -O en_US.aff https://cgit.freedesktop.org/libreoffice/dictionaries/plain/en/en_US.aff?id=a4473e06b56bfe35187e302754f6baaa8d75e54f @@ -62,13 +60,8 @@ stages: steps: - template: templates/install.yml parameters: - python_version: 3 conda_packages: 'numpy' - - - bash: | - source activate myEnvironment - pip install pylint - displayName: Install pip packages + pip_packages: pylint - bash: | source activate myEnvironment @@ -85,13 +78,8 @@ stages: steps: - template: templates/install.yml parameters: - python_version: 3 conda_packages: 'numpy' - - - bash: | - source activate myEnvironment - pip install flake8 - displayName: Install pip packages + pip_packages: flake8 - bash: | source activate myEnvironment @@ -106,74 +94,50 @@ stages: matrix: linux-py3k-petsc: image: ubuntu-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: petsc MPIRUN: linux-py3k-petsc-parallel: image: ubuntu-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: petsc MPIRUN: 'mpirun -np 2' linux-py3k-scipy: image: ubuntu-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: scipy MPIRUN: linux-py3k-trilinos: image: ubuntu-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py pytrilinos mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: trilinos MPIRUN: linux-py3k-trilinos-parallel: image: ubuntu-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py pytrilinos mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: trilinos MPIRUN: 'mpirun -np 2' macos-py27-pysparse: image: macos-latest - python_version: 2.7 - conda_packages: 'numpy scipy matplotlib-base future packaging pysparse mayavi "traitsui<7.0.0" "gmsh<4.0"' FIPY_SOLVERS: pysparse MPIRUN: macos-py3k-petsc: image: macos-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: petsc MPIRUN: macos-py3k-petsc-parallel: image: macos-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: petsc MPIRUN: 'mpirun -np 2' macos-py3k-scipy: image: macos-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: scipy MPIRUN: macos-py3k-trilinos: image: macos-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py pytrilinos mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: trilinos MPIRUN: macos-py3k-trilinos-parallel: image: macos-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py pytrilinos mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: trilinos MPIRUN: 'mpirun -np 2' windows-py3k-scipy: image: windows-latest - python_version: 3 - conda_packages: 'numpy scipy matplotlib-base future packaging mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: scipy MPIRUN: @@ -183,12 +147,13 @@ stages: steps: - template: templates/install.yml parameters: - python_version: $(python_version) - conda_packages: $(conda_packages) + solver: $(FIPY_SOLVERS) - bash: | - conda env export --name myEnvironment - displayName: Environment + source activate myEnvironment + # OK if this fails + pip install scikit-fmm || true + displayName: Install pip packages - bash: | source activate myEnvironment @@ -209,14 +174,10 @@ stages: matrix: unix: image: ubuntu-latest - python_version: 3.10 - conda_packages: 'numpy scipy matplotlib-base future packaging mpich mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: petsc MPIRUN: windows: image: windows-latest - python_version: 3.10 - conda_packages: 'numpy scipy matplotlib-base future packaging mayavi "gmsh <4.0|>=4.5.2"' FIPY_SOLVERS: scipy MPIRUN: @@ -226,8 +187,7 @@ stages: steps: - template: templates/install.yml parameters: - python_version: $(python_version) - conda_packages: $(conda_packages) + solver: $(FIPY_SOLVERS) - bash: git fetch origin --tags --force displayName: Fetch tags diff --git a/.azure/templates/install.yml b/.azure/templates/install.yml index 7e08479446..aee4234db2 100644 --- a/.azure/templates/install.yml +++ b/.azure/templates/install.yml @@ -1,10 +1,13 @@ parameters: -- name: python_version - type: string - default: 3.9 - name: conda_packages type: string default: '' +- name: pip_packages + type: string + default: '' +- name: solver + type: string + default: scipy steps: - bash: echo "##vso[task.prependpath]$CONDA/bin" @@ -32,16 +35,42 @@ steps: conda config --set always_yes yes --set changeps1 no conda config --remove channels defaults conda config --set solver libmamba - displayName: Create Anaconda environment + displayName: Configure Anaconda + + # Most triggered builds use lockfile to ensure failures are + # due to commit and not due to dependencies + - bash: | + conda install --channel=conda-forge --name=base conda-lock + conda-lock install --name myEnvironment \ + environments/locks/conda-${{ parameters.solver }}-lock.yml + displayName: Create Anaconda environment from lockfile + condition: not(eq(variables['Build.CronSchedule.DisplayName'], 'Daily midnight build')) + # Daily midnight build uses environment.yml files to catch regressions + # due to updates in dependencies - bash: | - conda create --yes --quiet --name myEnvironment --channel conda-forge python=${{ parameters.python_version }} ${{ parameters.conda_packages }} + conda env create --name myEnvironment \ + --file environments/${{ parameters.solver }}-environment.yml + displayName: Create Anaconda environment from environments + condition: eq(variables['Build.CronSchedule.DisplayName'], 'Daily midnight build') + + - bash: | + if [[ "${{ parameters.conda_packages }}" != "" ]]; then + source activate myEnvironment + # "Libmamba only supports a subset of the MatchSpec interface for + # now. You can only use ('name', 'version', 'build', 'channel', + # 'subdir'), but you tried to use ('md5',)." + conda install --solver classic --channel conda-forge ${{ parameters.conda_packages }} + fi displayName: Install Anaconda packages - bash: | - if [[ ${{ parameters.python_version }} != "2.7" ]]; then + if [[ "${{ parameters.pip_packages }}" != "" ]]; then source activate myEnvironment - pip install scikit-fmm - pip install packaging + python -m pip install ${{ parameters.pip_packages }} fi - displayName: Install pip packages + displayName: Install Pip packages + + - bash: | + conda env export --name myEnvironment + displayName: Environment diff --git a/.en-custom.txt b/.en-custom.txt index 2779ba5111..876b7cb430 100644 --- a/.en-custom.txt +++ b/.en-custom.txt @@ -183,6 +183,7 @@ linearize linearizing liquidus Lobkovsky +lockfiles LSMLIB MacBook Malalasekera diff --git a/INSTALLATION.rst b/INSTALLATION.rst index 5204687a4b..c65c40ad75 100644 --- a/INSTALLATION.rst +++ b/INSTALLATION.rst @@ -42,6 +42,8 @@ you explore the package interactively. .. _Binder: https://mybinder.org/v2/gh/usnistgov/fipy/master .. _Jupyter Notebook: http://jupyter.org +.. _RECOMMENDED_METHOD: + ------------------ Recommended Method ------------------ @@ -61,91 +63,65 @@ Recommended Method In addition to the default packages, many other developers provide "channels" to distribute their own builds of a variety of software. - These days, the most useful channel is `conda-forge`, which provides + These days, the most useful channel is conda-forge_, which provides everything necessary to install :term:`FiPy`. -* `install Miniconda`_ on your computer -* run:: - - $ conda create --name --channel conda-forge python= fipy gmsh - - .. note:: - - This command creates a self-contained conda_ environment and then - downloads and populates the environment with the prerequisites for - :term:`FiPy` from the conda-forge_ channel at https://anaconda.org. - - :term:`Gmsh` is an optional package because some versions are - incompatible with :term:`FiPy`, so it must be requested explicitly. - - .. note:: - - The `fipy conda-forge`_ package is a convenience. You may choose to - install packages explicitly, e.g.,:: +Install conda_ +============== - $ conda create --name --channel conda-forge python=3 numpy scipy matplotlib-base future packaging mpich mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2" +`Install conda`_ or `install micromamba`_ on your computer. - or:: - $ conda create --name --channel conda-forge python=2.7 numpy scipy matplotlib-base future packaging pysparse mayavi "traitsui<7.0.0" "gmsh<4.0" +.. include:: CONDA_ENVIRONMENT.rst - .. attention:: - Windows x86_64 is fully supported, but this does not work on - Windows x86_32, as conda-forge_ no longer supports that platform. For - Python 2.7.x, you should be able to do:: +Install :term:`FiPy` +==================== - conda create --name --channel conda-forge python=2.7 numpy scipy matplotlib pysparse mayavi weave +:: - and for Python 3.x, you should be able to do:: + $ conda install --name --channel conda-forge fipy - conda create --name --channel conda-forge python=3 numpy scipy matplotlib pysparse gmsh - - followed, for either, by:: - - activate - python -m pip install fipy - - .. attention:: +.. note:: - Bit rot has started to set in for Python 2.7. One consequence is that - :class:`~fipy.viewers.vtkViewer.VTKViewer`\s can raise errors - (probably other uses of :term:`Mayavi`, too). You may be able to remedy this by - creating your environment with:: + The `fipy conda-forge`_ package used to be "batteries included", but + we found this to be too fragile. It now only includes the bare + minimum for :term:`FiPy` to function. - $ conda create --name --channel conda-forge python=2.7 fipy "traitsui<7.0.0" +Enable conda_ environment +========================= -* enable this new environment with:: +Enable your new environment with:: $ conda activate - or +or:: $ source activate - .. note:: +or, on Windows_:: - ``$ activate `` on Windows_ + $ activate -* move on to :ref:`USAGE`. +You're now ready to move on to :ref:`USAGE`. - .. note:: +.. note:: - conda_ can be - `quite `_ - `slow `_ - to resolve all dependencies when performing - an installation. You may wish to consider using the alternative - mamba_ installation manager to speed things up. + conda_ can be + `quite `_ + `slow `_ + to resolve all dependencies when performing + an installation. You may wish to consider using the alternative + mamba_ installation manager to speed things up. - .. note:: +.. note:: - On Linux_ and `Mac OS X`_, you should have a pretty complete system - to run and visualize :term:`FiPy` simulations. On Windows_, there - are fewer packages available via conda_, particularly amongst the - sparse matrix :ref:`SOLVERS`, but the system still should be - functional. Significantly, you will need to download and install - :term:`Gmsh` manually when using Python 2.7. + On Linux_ and `Mac OS X`_, you should have a pretty complete system + to run and visualize :term:`FiPy` simulations. On Windows_, there + are fewer packages available via conda_, particularly amongst the + sparse matrix :ref:`SOLVERS`, but the system still should be + functional. Significantly, you will need to download and install + :term:`Gmsh` manually when using Python 2.7. .. attention:: @@ -153,13 +129,13 @@ Recommended Method its :ref:`examples `. These can be obtained by `cloning the repository`_ or downloading a `compressed archive`_. -.. _install Miniconda: https://conda.io/projects/conda/en/latest/user-guide/install -.. _guyer: https://anaconda.org/guyer +.. _install conda: https://conda.io/projects/conda/en/latest/user-guide/install/ +.. _install micromamba: https://mamba.readthedocs.io/en/latest/installation/micromamba-installation.html .. _conda-forge: https://conda-forge.github.io/ .. _Mac OS X: http://www.apple.com/macosx/ .. _Linux: http://www.linux.org/ .. _Windows: http://www.microsoft.com/windows/ -.. |CondaForge| image:: https://anaconda.org/conda-forge/fipy/badges/installer/conda.svg +.. |CondaForge| image:: https://anaconda.org/conda-forge/fipy/badges/version.svg .. _CondaForge: https://anaconda.org/conda-forge/fipy .. _mamba: https://mamba.readthedocs.io/ .. _fipy conda-forge: https://anaconda.org/conda-forge/fipy @@ -374,12 +350,10 @@ of the system package manager and the system directories. These utilities include conda_, Nix_, Stow_, Virtualenv_ and Buildout_, amongst others. Conda_ and Nix_ are only ones of these we have the resources to support. -Our preferred development environment is set up with:: +:ref:`CREATE_CONDA_ENVIRONMENT` for development, followed by:: - $ conda create --name --channel conda-forge python= fipy $ source activate $ python -m pip install scikit-fmm - $ conda remove --channel conda-forge --force fipy $ git clone https://github.com/usnistgov/fipy.git $ cd fipy $ python setup.py develop diff --git a/docs/source/ADMINISTRATA.rst b/docs/source/ADMINISTRATA.rst index ef797c0628..136ef203f3 100644 --- a/docs/source/ADMINISTRATA.rst +++ b/docs/source/ADMINISTRATA.rst @@ -119,6 +119,28 @@ We use the :term:`Azure` and :term:`GitHub Actions` cloud services for .. |.github/workflows/nix.yml| replace:: :file:`{FiPySource}/.github/workflows/nix.yml` .. _.github/workflows/nix.yml: https://github.com/usnistgov/fipy/blob/master/.github/workflows/nix.yml +=============== +Conda Lockfiles +=============== + +The `conda-lock `_ lockfiles in +:file:`environments/locks/` can be updated with:: + + $ for solver in petsc pysparse scipy trilinos + do + conda-lock lock \ + --file environments/${solver}-environment.yml \ + --lockfile environments/locks/conda-${solver}-lock.yml + conda-lock render \ + --filename-template environments/locks/conda-${solver}-{platform}.lock \ + environments/locks/conda-${solver}-lock.yml + done + +.. attention:: + + Do not merge new lockfiles to ``master`` without validating that + everything still works. + ================ Making a Release ================ diff --git a/docs/source/CONDA_ENVIRONMENT.rst b/docs/source/CONDA_ENVIRONMENT.rst new file mode 100644 index 0000000000..1786e5fb0c --- /dev/null +++ b/docs/source/CONDA_ENVIRONMENT.rst @@ -0,0 +1 @@ +.. include:: ../../environments/README.rst diff --git a/environments/README.rst b/environments/README.rst new file mode 100644 index 0000000000..d93ede53c7 --- /dev/null +++ b/environments/README.rst @@ -0,0 +1,89 @@ +.. _CREATE_CONDA_ENVIRONMENT: + +Create a conda_ environment +=========================== + +Use one of the following methods to create a self-contained conda_ +environment and then download and populate the environment with the +prerequisites for :term:`FiPy` from the conda-forge_ channel at +https://anaconda.org. See `this discussion +`_ +of the merits of and relationship between the different methods. + +* Conda_ environment files + + This option is the most upgradable in the future and probably the best + for development. + + :: + + $ conda env create --name \ + --file environments/-environment.yml + + .. note:: + + You can try to include multiple solver suites using ``conda env + update``, but be aware that different suites may have incompatible + requirements, or may restrict installation to obsolete versions of + Python. Given that :term:`FiPy` can only use one solver suite during + a run, installing more than one solver in an environment isn't + necessary. + + .. attention:: + + Successively updating an environment can be unpredictable, as later + packages may conflict with earlier ones. Unfortunately, ``conda + env create`` `does not support multiple environment files + `_. + + Alternatively, combine the different + :file:`environments/-environment.yml` files you wish to + use, along with `environment.yml` files for any other packages you + are interested in (`conda-merge + `_ may prove useful). + Then execute:: + + $ conda env create --name --file .yml + +* conda-lock_ lockfiles + + This option will pin all the packages, so is the most reproducible, but + not particularly upgradable. For most, this is the safest way to + generate a FiPy environment that consistently works. + + :: + + $ conda-lock install --name \ + environments/locks/conda--lock.yml + + or, to be really explicit (and obviating the need for conda-lock_):: + + $ conda create --name \ + --file environments/locks/conda--.lock + +* Directly from conda-forge_, picking and choosing desired packages + + This option is the most flexible, but has the highest risk of missing or + incompatible packages. + + e.g.:: + + $ conda create --name --channel conda-forge \ + python=3 numpy scipy matplotlib-base future packaging mpich \ + mpi4py petsc4py mayavi "gmsh <4.0|>=4.5.2" + + or:: + + $ conda create --name --channel conda-forge \ + python=2.7 numpy scipy matplotlib-base future packaging \ + pysparse mayavi "traitsui<7.0.0" "gmsh<4.0" + + .. attention:: + + Bit rot has started to set in for Python 2.7. One consequence is that + :class:`~fipy.viewers.vtkViewer.VTKViewer`\s can raise errors + (probably other uses of :term:`Mayavi`, too). Hence, the constraint + of `"traitsui<7.0.0"`. + +.. _conda-lock: https://github.com/conda/conda-lock + diff --git a/environments/locks/conda-petsc-linux-64.lock b/environments/locks/conda-petsc-linux-64.lock new file mode 100644 index 0000000000..fb37f05aa4 --- /dev/null +++ b/environments/locks/conda-petsc-linux-64.lock @@ -0,0 +1,248 @@ +# Generated by conda-lock. +# platform: linux-64 +# input_hash: d07a3e2e58642e501aa6458416b059e13ee67443d579035571fd1b49c4c2d551 +@EXPLICIT +https://conda.anaconda.org/conda-forge/linux-64/_libgcc_mutex-0.1-conda_forge.tar.bz2#d7c89558ba9fa0495403155b64376d81 +https://conda.anaconda.org/conda-forge/linux-64/ca-certificates-2023.11.17-hbcca054_0.conda#01ffc8d36f9eba0ce0b3c1955fa780ee +https://conda.anaconda.org/conda-forge/noarch/font-ttf-dejavu-sans-mono-2.37-hab24e00_0.tar.bz2#0c96522c6bdaed4b1566d11387caaf45 +https://conda.anaconda.org/conda-forge/noarch/font-ttf-inconsolata-3.000-h77eed37_0.tar.bz2#34893075a5c9e55cdafac56607368fc6 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b/environments/locks/conda-petsc-lock.yml new file mode 100644 index 0000000000..1bfb663853 --- /dev/null +++ b/environments/locks/conda-petsc-lock.yml @@ -0,0 +1,9574 @@ +# This lock file was generated by conda-lock (https://github.com/conda/conda-lock). DO NOT EDIT! +# +# A "lock file" contains a concrete list of package versions (with checksums) to be installed. Unlike +# e.g. `conda env create`, the resulting environment will not change as new package versions become +# available, unless you explicitly update the lock file. +# +# Install this environment as "YOURENV" with: +# conda-lock install -n YOURENV --file conda-petsc-lock.yml +# To update a single package to the latest version compatible with the version constraints in the source: +# conda-lock lock --lockfile conda-petsc-lock.yml --update PACKAGE +# To re-solve the entire environment, e.g. after changing a version constraint in the source file: +# conda-lock -f ../environment.yml -f ../petsc-environment.yml -f ../base-environment.yml --lockfile conda-petsc-lock.yml +version: 1 +metadata: + content_hash: + linux-64: d07a3e2e58642e501aa6458416b059e13ee67443d579035571fd1b49c4c2d551 + osx-64: 4663c99e3e572345ccf329abcbffbcf1d4cffd0baad31bdb658225a7fd1fe01e + osx-arm64: 86b4baac13c06af527fee9664e3851089587a76e30a7e951b35a414fd14f92d5 + channels: + - url: conda-forge + used_env_vars: [] + 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DO NOT EDIT! +# +# A "lock file" contains a concrete list of package versions (with checksums) to be installed. Unlike +# e.g. `conda env create`, the resulting environment will not change as new package versions become +# available, unless you explicitly update the lock file. +# +# Install this environment as "YOURENV" with: +# conda-lock install -n YOURENV --file conda-pysparse-lock.yml +# To update a single package to the latest version compatible with the version constraints in the source: +# conda-lock lock --lockfile conda-pysparse-lock.yml --update PACKAGE +# To re-solve the entire environment, e.g. after changing a version constraint in the source file: +# conda-lock -f environment.yml -f pysparse-environment.yml -f ../base-environment.yml -f ../pysparse-environment.yml --lockfile conda-pysparse-lock.yml +version: 1 +metadata: + content_hash: + linux-64: 306257a349f94f4b51527b39bc3bd715ab22d36eaa0c988a80cd88f81f36951d + osx-64: 583426b33c8084a186f4e2ef7fe734fb25fffbcc8c1ed03bba715591a23e83d6 + channels: + - url: conda-forge + used_env_vars: [] + platforms: + - linux-64 + - osx-64 + 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(https://github.com/conda/conda-lock). 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b/environments/petsc-environment.yml @@ -0,0 +1,23 @@ +channels: + - conda-forge +dependencies: + - python + - numpy + - scipy + - matplotlib-base + - future + - packaging + - mayavi + - gmsh <4.0|>=4.5.2 + - pip + - mpich + - mpi4py + # petsc 3.20.2_*_102 is broken on macOS, + # as a result of linking scotch 7.0.2 + # https://github.com/conda-forge/petsc-feedstock/issues/180 + - scotch <7 + - petsc4py +platforms: + - linux-64 + - osx-64 + - osx-arm64 diff --git a/environments/pysparse-environment.yml b/environments/pysparse-environment.yml new file mode 100644 index 0000000000..ca3cbec6dd --- /dev/null +++ b/environments/pysparse-environment.yml @@ -0,0 +1,17 @@ +channels: + - conda-forge +dependencies: + - python + - numpy + - scipy + - matplotlib-base + - future + - packaging + - mayavi # [unix] + - traitsui <7.0.0 + - gmsh <4.0|>=4.5.2 + - pip + - pysparse +platforms: + - linux-64 + - osx-64 diff --git a/environments/scipy-environment.yml b/environments/scipy-environment.yml new file mode 100644 index 0000000000..01466ef795 --- /dev/null +++ b/environments/scipy-environment.yml @@ -0,0 +1,14 @@ +# This environment is redundant to environment.yml. +# Present for symmetry with other solvers. +channels: + - conda-forge +dependencies: + - python + - numpy + - scipy + - matplotlib-base + - future + - packaging + - mayavi + - gmsh <4.0|>=4.5.2 + - pip diff --git a/environments/trilinos-environment.yml b/environments/trilinos-environment.yml new file mode 100644 index 0000000000..33233023b2 --- /dev/null +++ b/environments/trilinos-environment.yml @@ -0,0 +1,18 @@ +channels: + - conda-forge +dependencies: + - python + - numpy + - scipy + - matplotlib-base + - future + - packaging + - mayavi + - gmsh <4.0|>=4.5.2 + - pip + - mpich + - mpi4py + - pytrilinos +platforms: + - linux-64 + - osx-64