Add PCMSolver

recipes/pcmsolver/bld.bat

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+@ECHO ON
+
+set "CC=gcc.exe"
+set "CXX=g++.exe"
+set "FC=gfortran.exe"
+
+cmake %CMAKE_ARGS% ^
+  -G "MinGW Makefiles" ^
+  -S %SRC_DIR% ^
+  -B build ^
+  -D CMAKE_INSTALL_PREFIX="%LIBRARY_PREFIX%" ^
+  -D CMAKE_BUILD_TYPE=Release ^
+  -D CMAKE_C_FLAGS="%CFLAGS%" ^
+  -D CMAKE_CXX_FLAGS="%CXXFLAGS%" ^
+  -D CMAKE_Fortran_FLAGS="%FFLAGS%" ^
+  -D CMAKE_INSTALL_LIBDIR="lib" ^
+  -D CMAKE_INSTALL_INCLUDEDIR="include" ^
+  -D CMAKE_INSTALL_BINDIR="bin" ^
+  -D CMAKE_INSTALL_DATADIR="share" ^
+  -D PYMOD_INSTALL_LIBDIR="/../../Lib/site-packages" ^
+  -D Python_EXECUTABLE="%PYTHON%" ^
+  -D CMAKE_WINDOWS_EXPORT_ALL_SYMBOLS=ON ^
+  -D CMAKE_GNUtoMS=ON ^
+  -D BUILD_TESTING=OFF ^
+  -D CMAKE_PREFIX_PATH="%LIBRARY_PREFIX%" ^
+  -D ENABLE_OPENMP=OFF ^
+  -D ENABLE_GENERIC=OFF ^
+  -D ENABLE_TESTS=ON ^
+  -D ENABLE_TIMER=OFF ^
+  -D ENABLE_LOGGER=OFF ^
+  -D BUILD_STANDALONE=ON ^
+  -D ENABLE_CXX11_SUPPORT=ON
+if errorlevel 1 exit 1
+
+cmake --build build ^
+      --config Release ^
+      --target install ^
+      -- -j %CPU_COUNT%
+if errorlevel 1 exit 1
+
+:: Building both static & shared (instead of SHARED_LIBRARY_ONLY) since the tests
+::   only build with static lib. Don't want to distribute static, though, so
+::   removing all the static lib stuff immediately after install.
+del %LIBRARY_PREFIX%\\share\\cmake\\PCMSolver\\PCMSolverTargets-static-release.cmake
+del %LIBRARY_PREFIX%\\share\\cmake\\PCMSolver\\PCMSolverTargets-static.cmake
+del %LIBRARY_PREFIX%\\lib\\libpcm.a
+
+cd build
+ctest --rerun-failed --output-on-failure
+if errorlevel 1 exit 1
+

recipes/pcmsolver/build.sh

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+#!/usr/bin/env bash
+
+set -ex
+
+${BUILD_PREFIX}/bin/cmake ${CMAKE_ARGS} \
+  -S ${SRC_DIR} \
+  -B build \
+  -G "Ninja" \
+  -D CMAKE_INSTALL_PREFIX=${PREFIX} \
+  -D CMAKE_BUILD_TYPE=Release \
+  -D CMAKE_C_COMPILER=${CC} \
+  -D CMAKE_C_FLAGS="${CFLAGS}" \
+  -D CMAKE_CXX_COMPILER=${CXX} \
+  -D CMAKE_CXX_FLAGS="${CXXFLAGS}" \
+  -D CMAKE_Fortran_COMPILER=${FC} \
+  -D CMAKE_Fortran_FLAGS="${FFLAGS}" \
+  -D CMAKE_INSTALL_LIBDIR=lib \
+  -D PYMOD_INSTALL_LIBDIR="/python${PY_VER}/site-packages" \
+  -D Python_EXECUTABLE=${PYTHON} \
+  -D ENABLE_OPENMP=OFF \
+  -D ENABLE_GENERIC=OFF \
+  -D ENABLE_TESTS=ON \
+  -D ENABLE_TIMER=OFF \
+  -D ENABLE_LOGGER=OFF \
+  -D BUILD_STANDALONE=ON \
+  -D ENABLE_CXX11_SUPPORT=ON
+
+cmake --build build --target install -j${CPU_COUNT}
+
+# Building both static & shared (instead of SHARED_LIBRARY_ONLY) since the tests
+#   only build with static lib. Don't want to distribute static, though, so
+#   removing all the static lib stuff immediately after install.
+rm ${PREFIX}/share/cmake/PCMSolver/PCMSolverTargets-static-release.cmake
+rm ${PREFIX}/share/cmake/PCMSolver/PCMSolverTargets-static.cmake
+rm ${PREFIX}/lib/libpcm.a
+
+cd build
+ctest --rerun-failed --output-on-failure -j${CPU_COUNT}
+

recipes/pcmsolver/meta.yaml

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+{% set name = "PCMSolver" %}
+{% set version = "1.2.3" %}
+{% set sha256 = "d22157f37cb64c1324246ae2278bdf8ec0581b0ba4ad58d4d9c209efd0dfa61f" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  # url: https://github.com/{{ name }}/{{ name|lower }}/archive/v{{ version }}.tar.gz
+  url: https://github.com/loriab/pcmsolver/archive/8f72076.tar.gz  # v1.2.3 plus build commits
+  sha256: {{ sha256 }}
+
+build:
+  number: 0
+  run_exports:
+    - {{ pin_subpackage('pcmsolver', max_pin='x.x.x') }}
+
+requirements:
+  build:
+    - {{ compiler('c') }}              # [unix]
+    - {{ compiler('cxx') }}            # [unix]
+    - {{ compiler('fortran') }}        # [unix]
+    - {{ compiler('m2w64_c') }}        # [win]
+    - {{ compiler('m2w64_fortran') }}  # [win]
+    - cmake
+    - ninja
+  host:
+    # below two are header-only deps that pcmsolver supplies when missing
+    # - boost-cpp
+    # - eigen
+    - python
+    - zlib
+  run:
+    - m2w64-gcc-libgfortran            # [win]
+    - python
+
+test:
+  imports:
+    - pcmsolver
+  files:
+    - molecule.inp
+  requires:
+    - m2w64-binutils                                               # [win]   # provides objdump.exe
+  commands:
+    - ls -l $PREFIX/lib                                            # [unix]
+    - ls -l $PREFIX/share/cmake/PCMSolver                          # [unix]
+    - ls -l $SP_DIR/pcmsolver                                      # [unix]
+    - dir %PREFIX%\\Library\\lib                                   # [win]
+    - dir %PREFIX%\\Library\\share\\cmake\\pcmsolver               # [win]
+    - dir %SP_DIR%\\pcmsolver                                      # [win]
+    # Verify library
+    - test -L $PREFIX/lib/libpcm$SHLIB_EXT                         # [unix]
+    - test ! -f $PREFIX/lib/libpcm.a                               # [unix]
+    - test -f $SP_DIR/pcmsolver/pcmparser.py                       # [unix]
+    - if not exist %PREFIX%\\Library\\lib\\libpcm.dll.a exit 1     # [win]   # gnu import lib
+    - if not exist %PREFIX%\\Library\\lib\\libpcm.lib exit 1       # [win]   # ms import lib
+    - if not exist %PREFIX%\\Library\\bin\\libpcm.dll exit 1       # [win]   # gnu/ms dyn lib
+    - if exist %PREFIX%\\Library\\lib\\libpcm.a exit 1             # [win]   # gnu static lib removed
+    - if not exist %SP_DIR%\\pcmsolver\\pcmparser.py exit 1        # [win]
+    # Verify executable
+    - test -f $PREFIX/bin/go_pcm.py                                # [unix]
+    - test -f $PREFIX/bin/run_pcm                                  # [unix]
+    - if not exist %PREFIX%\\Library\\bin\\go_pcm.py exit 1        # [win]
+    - if not exist %PREFIX%\\Library\\bin\\run_pcm.exe exit 1      # [win]
+    # Verify accessories
+    - test -e $PREFIX/include/PCMSolver/pcmsolver.h                # [unix]
+    - test -e $PREFIX/share/cmake/PCMSolver/PCMSolverConfig.cmake  # [unix]
+    - if not exist %PREFIX%\\Library\\include\\PCMSolver\\pcmsolver.h exit 1  # [win]
+    - if not exist %PREFIX%\\Library\\share\\cmake\\PCMSolver\\PCMSolverConfig.cmake exit 1  # [win]
+    # Inspect linkage
+    - ldd -v $PREFIX/lib/libpcm$SHLIB_EXT                          # [linux and build_platform == target_platform]
+    - otool -L $PREFIX/lib/libpcm$SHLIB_EXT                        # [osx]
+    - objdump.exe -p %PREFIX%\\Library\\bin\\libpcm.dll | findstr /i "dll"  # [win]
+    # Actually test
+    - python $PREFIX/bin/go_pcm.py --inp molecule.inp --exe $PREFIX/bin  # [unix]
+    - python %PREFIX%\\Library\\bin\\go_pcm.py --inp molecule.inp --exe %PREFIX%\\Library\\bin  # [win]
+    - cat molecule.out                                             # [unix]
+    - type molecule.out                                            # [win]
+
+about:
+  home: https://github.com/PCMSolver/pcmsolver
+  dev_url: https://github.com/PCMSolver/pcmsolver
+  doc_url: https://pcmsolver.readthedocs.io/en/stable/
+  doc_source_url: https://github.com/PCMSolver/pcmsolver/tree/master/doc
+  license: LGPL-3.0-only
+  license_url: https://opensource.org/license/lgpl-3-0/
+  license_file: LICENSE
+  license_family: LGPL
+  summary: "R. Di Remigio & L. Frediani's Polarizable Continuum Model (PCM)"
+
+extra:
+  recipe-maintainers:
+    - loriab
+    - robertodr

recipes/pcmsolver/molecule.inp

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+units = angstrom
+codata = 2002
+medium
+{
+    solvertype = cpcm
+    correction = 0.5
+    solvent = cyclohexane
+}
+
+cavity
+{
+    type = gepol
+    area = 0.6
+    radiiset = uff
+    mode = implicit
+}
+
+molecule
+{
+    # x, y, z, q
+    geometry = [0.000000000, 0.00000000,  0.08729478, 9.0,
+                0.000000000, 0.00000000, -1.64558444, 1.0]
+}
+