ENH: Adding eon

recipes/eon/LICENSE

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+BSD 3-Clause License
+
+Copyright (c) 2010--present, eOn Development Team
+All rights reserved.
+
+Redistribution and use in source and binary forms, with or without
+modification, are permitted provided that the following conditions are met:
+
+1. Redistributions of source code must retain the above copyright notice, this
+   list of conditions and the following disclaimer.
+
+2. Redistributions in binary form must reproduce the above copyright notice,
+   this list of conditions and the following disclaimer in the documentation
+   and/or other materials provided with the distribution.
+
+3. Neither the name of the copyright holder nor the names of its
+   contributors may be used to endorse or promote products derived from
+   this software without specific prior written permission.
+
+THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
+AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
+IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE ARE
+DISCLAIMED. IN NO EVENT SHALL THE COPYRIGHT HOLDER OR CONTRIBUTORS BE LIABLE
+FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL, EXEMPLARY, OR CONSEQUENTIAL
+DAMAGES (INCLUDING, BUT NOT LIMITED TO, PROCUREMENT OF SUBSTITUTE GOODS OR
+SERVICES; LOSS OF USE, DATA, OR PROFITS; OR BUSINESS INTERRUPTION) HOWEVER
+CAUSED AND ON ANY THEORY OF LIABILITY, WHETHER IN CONTRACT, STRICT LIABILITY,
+OR TORT (INCLUDING NEGLIGENCE OR OTHERWISE) ARISING IN ANY WAY OUT OF THE USE
+OF THIS SOFTWARE, EVEN IF ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.

recipes/eon/build.nu

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+let host_prefix_expanded = ($env.PREFIX | path expand)
+# Create the "native.ini" file to explicitly tell Meson which Python to use.
+# This hard-codes the path to the correct Python from the conda host environment.
+let python_path = ($env.PREFIX | path join 'bin/python')
+let content = $"[binaries]\npython = '($python_path)'\n"
+$content | save native.ini
+
+# --- Configure ---
+let configure_args = [
+    $"--prefix=($host_prefix_expanded)",
+    "--libdir=lib",
+    "--buildtype=release",
+    "-Dpython.install_env=prefix",
+    # Needed to pin the right Python file
+    "--native-file", "native.ini",
+    # Handling conditionals
+    # Always build metatomic support here
+    "-Dwith_metatomic=True",
+    "-Dpip_metatomic=False"
+    $"-Dtorch_path=($host_prefix_expanded)"
+]
+
+print $"INFO: Running meson setup with ($configure_args | str join ' ')"
+# External commands will get LIBS, CPPFLAGS, CXXFLAGS as space-separated strings
+# due to the to_string closure in ENV_CONVERSIONS.
+if ($env.target_platform | str starts-with "osx") {
+(CXXFLAGS=$"($env.CXXFLAGS) -D_LIBCPP_DISABLE_AVAILABILITY"
+  meson setup bbdir ...$configure_args)
+  meson install -C bbdir
+} else {
+  meson setup bbdir ...$configure_args
+  meson install -C bbdir
+}
+
+
+# --- Post-Install Linking Fix for macOS ---
+# Delete all existing rpaths, and then add back a single correct one.
+if ($env.target_platform | str starts-with "osx") {
+    print "INFO: Running post-install rpath fix for macOS..."
+    let eonclient_path = $"($host_prefix_expanded)/bin/eonclient"
+
+    # Get a list of all current rpaths in the executable
+    let current_rpaths = (otool -l $eonclient_path | grep LC_RPATH -A 2 | lines | where $it =~ 'path' | parse --regex `path\s+(?<path>\S+)` | get path)
+
+    # Delete each existing rpath
+    for rpath in $current_rpaths {
+        print $"INFO: Deleting existing rpath: ($rpath)"
+        install_name_tool -delete_rpath $rpath $eonclient_path
+    }
+
+    # Add a single, correct rpath
+    print "INFO: Adding correct rpath: @loader_path/../lib"
+    install_name_tool -add_rpath "@loader_path/../lib" $eonclient_path
+
+    print "INFO: Rpath fix applied. Verifying with otool:"
+    otool -l $eonclient_path | grep LC_RPATH -A 2
+}

recipes/eon/recipe.yaml

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+context:
+  version: "2.8.0"
+  build_num: 0
+
+package:
+  name: eon
+  version: ${{ version }}
+
+source:
+  url: https://github.com/TheochemUI/eOn/archive/refs/tags/v${{ version }}.tar.gz
+  sha256: ab2c30c69c699242233458a923205fff5464aca711310e31d9acb39472976a11
+
+build:
+  number: ${{ build_num }}
+  skip:
+    - win
+  dynamic_linking:
+    binary_relocation:
+      - if: osx
+        then: false
+  script:
+    file: build.nu
+requirements:
+  build:
+    - ninja
+    - meson
+    - sccache
+    - cmake
+    - nushell
+    - git
+    - if: (build_platform != target_platform)
+      then:
+        - python
+        - cross-python_${{ target_platform }}
+    - if: osx
+      then: llvm-openmp
+  host:
+    - python
+    - pip
+    - numpy
+    - pyyaml
+    - setuptools
+    - ${{ compiler('c') }}
+    - ${{ compiler('cxx') }}
+    - ${{ compiler('fortran') }}
+    - if: osx # xref: https://github.com/scipy/scipy/issues/23361
+      then: gfortran_impl_osx-64 >14
+    - ${{ stdlib('c') }}
+    - if: true # metatomic_enabled
+      then:
+        # always build against the CPU version of libtorch, we can still pick
+        # the cuda one at runtime [1]
+        - libtorch >=2.7,<2.8 cpu*
+        - libmetatomic-torch >=0.1.2,<0.2
+        - libmetatensor-torch
+    - eigen >=3.4,<3.5
+    - libblas
+    - libcblas
+    - liblapack
+    - liblapacke
+    - fmt
+    - spdlog
+    - if: osx
+      then: llvm-openmp
+  run:
+    - python
+    - pyyaml
+    - numpy
+    - eigen
+    - fmt
+    - spdlog
+    - if: true # metatomic_enabled
+      then:
+        - libtorch >=2.7,<2.8 cpu*
+        - libmetatomic-torch >=0.1.2,<0.2
+        - libmetatensor-torch
+    - if: osx
+      then: llvm-openmp
+
+tests:
+  - python:
+      imports:
+        - eon.server
+  - script:
+      - eonclient -h
+      - conda inspect linkages -p $PREFIX $PKG_NAME
+      - if: osx
+        then:
+          - conda inspect objects -p $PREFIX $PKG_NAME
+    requirements:
+      run:
+        - conda-build
+
+about:
+  homepage: https://eondocs.org/
+  license: BSD-3-Clause
+  license_family: BSD
+  license_file: LICENSE
+  summary: "Algorithms for long time scales and potential energy surface exploration"
+  description: |
+    The EON software package contains algorithms used primarily to model the
+    evolution of atomic scale systems over long time scales. This version is
+    instrumented for working with Metatensor.
+  documentation: https://eondocs.org/index.html
+  repository: https://github.com/TheochemUI/eOn
+
+extra:
+  recipe-maintainers:
+    - HaoZeke

recipes/eon/variants.yaml

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+c_stdlib_version:
+  - if: osx and x86_64
+    then: '11.0'
+MACOSX_SDK_VERSION:
+  - if: osx and x86_64
+    then: '11.0'
+MACOSX_DEPLOYMENT_TARGET:
+  - if: osx and x86_64
+    then: '11.0'