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Charlles Abreu
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Creates recipe for building conda package (#4)
* Included conda recipe * Changed installation configs * Changed python install procedure * Removed target PythonTest * Included py.typed * Fixed conda recipe * Fixed GH Actions workflows * Fixed GH Actions again * Fixed extension name * Added pytest in pyproject.toml * Changed GH actions workflows * Fixed pytest usage * Improved version handling * Simplified conda-build test
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18 files changed

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-64
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18 files changed

+178
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‎.github/workflows/Linux.yml

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@@ -66,7 +66,8 @@ jobs:
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run: |
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cd build
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make -j2 install
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make -j2 PythonInstall
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make -j2 PythonWrapper
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pip install --no-deps -e python/
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- name: "List plugins"
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shell: bash -l {0}
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- name: "Run Python test"
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shell: bash -l {0}
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run: |
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cd build/python/tests
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pytest --verbose Test*
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cd build/python
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pytest

‎.github/workflows/MacOS.yml

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run: |
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cd build
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make -j2 install
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make -j2 PythonInstall
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make -j2 PythonWrapper
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pip install --no-deps -e python/
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- name: "List plugins"
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shell: bash -l {0}
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- name: "Run Python test"
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shell: bash -l {0}
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run: |
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cd build/python/tests
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pytest --verbose Test*
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cd build/python
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pytest

‎CMakeLists.txt

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@@ -77,8 +77,6 @@ INSTALL_TARGETS(/lib RUNTIME_DIRECTORY /lib ${SHARED_CUSTOM_CPP_FORCES_TARGET})
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# install headers
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FILE(GLOB API_ONLY_INCLUDE_FILES "customcppforces/include/*.h")
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INSTALL (FILES ${API_ONLY_INCLUDE_FILES} DESTINATION include)
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FILE(GLOB API_ONLY_INCLUDE_FILES_INTERNAL "customcppforces/include/internal/*.h")
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INSTALL (FILES ${API_ONLY_INCLUDE_FILES_INTERNAL} DESTINATION include/internal)
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# Enable testing
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‎devtools/conda-recipes/anaconda/build.sh

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#!/bin/bash
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set -euxo pipefail
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rm -rf build || true
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CMAKE_FLAGS="-DOPENMM_DIR=${PREFIX}"
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if [[ "$target_platform" == osx* ]]; then
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CMAKE_FLAGS+=" -DCMAKE_OSX_SYSROOT=${CONDA_BUILD_SYSROOT}"
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CMAKE_FLAGS+=" -DCMAKE_OSX_DEPLOYMENT_TARGET=${MACOSX_DEPLOYMENT_TARGET}"
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fi
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# Build in subdirectory and install.
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mkdir -p build
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cd build
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cmake ${CMAKE_ARGS} ${CMAKE_FLAGS} ${SRC_DIR}
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make -j$CPU_COUNT install
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make -j$CPU_COUNT PythonWrapper
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${PREFIX}/bin/python -m pip install --no-deps --ignore-installed python/

‎devtools/conda-recipes/anaconda/conda_build_config.yaml

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python:
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- 3.9
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- 3.10
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- 3.11
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- 3.12

‎devtools/conda-recipes/anaconda/meta.yaml

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{% set plugin_version = environ['PLUGIN_VERSION'].lstrip('v') %}
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package:
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name: customcppforces
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version: {{ plugin_version }}
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source:
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git_url: ../../..
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build:
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number: 0
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requirements:
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build:
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- python
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- swig <4.1
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- doxygen
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- openmm >=8.1
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- {{ compiler('cxx') }}
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- cmake
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- make
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- setuptools
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- pip
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host:
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- python
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- openmm >=8.1
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run:
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- python
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- {{ pin_compatible('openmm', max_pin='x.x') }}
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test:
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imports:
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- customcppforces
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about:
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home: https://github.com/craabreu/customcppforces
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summary: Platform-agnostic OpenMM Forces
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license: MIT
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license_file: LICENSE.md
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doc_url: https://craabreu.github.io/customcppforces
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dev_url: https://github.com/craabreu/customcppforces
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extra:
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recipe-maintainers:
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- craabreu

‎python/CMakeLists.txt

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set(WRAP_FILE CustomCPPForcesWrapper.cpp)
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set(MODULE_NAME customcppforces)
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configure_file(customcppforces.i ${CMAKE_CURRENT_BINARY_DIR})
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# Execute SWIG to generate source code for the Python module.
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add_custom_command(
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OUTPUT "${WRAP_FILE}"
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COMMAND "${SWIG_EXECUTABLE}"
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-python -c++
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-doxygen
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-o "${WRAP_FILE}"
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"-I${OPENMM_DIR}/include"
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"customcppforces.i"
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DEPENDS "customcppforces.i"
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"
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)
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set(WRAP_FILE CustomCPPForcesWrapper.cpp)
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# Compile the Python module.
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add_custom_target(PythonInstall DEPENDS "${WRAP_FILE}")
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add_custom_target(PythonInstall DEPENDS ${SHARED_CUSTOM_CPP_FORCES_TARGET} PythonWrapper)
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set(PLUGIN_HEADER_DIR "${CMAKE_SOURCE_DIR}/customcppforces/include")
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set(PLUGIN_LIBRARY_DIR "${CMAKE_BINARY_DIR}")
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/setup.py ${CMAKE_CURRENT_BINARY_DIR}/setup.py)
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/pyproject.toml ${CMAKE_CURRENT_BINARY_DIR})
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/setup.py ${CMAKE_CURRENT_BINARY_DIR})
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/MANIFEST.in ${CMAKE_CURRENT_BINARY_DIR})
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add_custom_command(TARGET PythonInstall
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COMMAND "${PYTHON_EXECUTABLE}" -m pip install .
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COMMAND "${PYTHON_EXECUTABLE}" -m pip install --no-deps --ignore-installed .
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WORKING_DIRECTORY "${CMAKE_CURRENT_BINARY_DIR}"
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)
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subdirs (tests)
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subdirs(customcppforces)

‎python/MANIFEST.in

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global-exclude *.py[cod] __pycache__

‎python/customcppforces/CMakeLists.txt

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# Execute SWIG to generate source code for the Python module.
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add_custom_target(PythonWrapper DEPENDS "${MODULE_NAME}.i")
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/${MODULE_NAME}.i ${CMAKE_CURRENT_BINARY_DIR})
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/__init__.py ${CMAKE_CURRENT_BINARY_DIR})
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configure_file(${CMAKE_CURRENT_SOURCE_DIR}/py.typed ${CMAKE_CURRENT_BINARY_DIR} COPYONLY)
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file(GLOB TEST_FILES ${CMAKE_CURRENT_SOURCE_DIR}/tests/*.py)
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file(MAKE_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/tests/)
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foreach(file ${TEST_FILES})
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configure_file(${file} ${CMAKE_CURRENT_BINARY_DIR}/tests COPYONLY)
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endforeach(file ${TEST_FILES})
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add_custom_command(
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TARGET PythonWrapper
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COMMAND "${SWIG_EXECUTABLE}"
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-python -c++
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-doxygen
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-o "${WRAP_FILE}"
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"-I${OPENMM_DIR}/include"
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"${MODULE_NAME}.i"
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DEPENDS ${MODULE_NAME}.i ${TEST_FILES}
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WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}
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)

‎python/customcppforces/__init__.py

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from @MODULE_NAME@.@MODULE_NAME@ import *
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__version__ = "@PROJECT_VERSION@"

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