Merge pull request #13793 from jaimergp/smina

add smina

recipes/smina/build_smina.bat

@@ -0,0 +1,31 @@
+@echo on
+
+SETLOCAL EnableDelayedExpansion
+
+rmdir build /S /Q
+mkdir build
+cd build
+
+:: Patch version.cpp
+echo const char* GIT_REV="%GIT_HASH%";     >  version.cpp
+echo const char* GIT_TAG="%PKG_VERSION%";  >> version.cpp
+echo const char* GIT_BRANCH="conda-forge"; >> version.cpp
+
+cmake %SRC_DIR% %CMAKE_ARGS% ^
+    -GNinja ^
+    -DCMAKE_BUILD_TYPE=Release ^
+    -DCMAKE_INSTALL_PREFIX="%LIBRARY_PREFIX%" ^
+    -DOPENBABEL_DIR="%LIBRARY_PREFIX%" ^
+    -DOPENBABEL3_LIBRARIES="%LIBRARY_PREFIX%/bin/openbabel-3.lib" ^
+    || goto :error
+
+cmake --build . || goto :error
+
+copy smina.exe %LIBRARY_PREFIX%\bin || goto :error
+
+goto :EOF
+
+:error
+set errorcode=!errorlevel!
+echo Failed with error !errorcode!
+exit !errorcode!

recipes/smina/build_smina.sh

@@ -0,0 +1,20 @@
+#!/bin/bash
+
+set -euxo pipefail
+
+mkdir build
+cd build
+
+# Patch version.cpp
+echo "const char* GIT_REV=\"${GIT_HASH}\";"    >  version.cpp
+echo "const char* GIT_TAG=\"${PKG_VERSION}\";" >> version.cpp
+echo "const char* GIT_BRANCH=\"conda-forge\";" >> version.cpp
+
+cmake ${SRC_DIR} ${CMAKE_ARGS} \
+    -DCMAKE_BUILD_TYPE=Release \
+    -DCMAKE_INSTALL_PREFIX="${PREFIX}" \
+    -DOPENBABEL_DIR="${PREFIX}"
+
+make -j${CPU_COUNT}
+
+cp smina ${PREFIX}/bin

recipes/smina/cmake.patch

@@ -0,0 +1,62 @@
+diff --git a/CMakeLists.txt b/CMakeLists.txt
+index be1354e..b369f94 100644
+--- a/CMakeLists.txt
++++ b/CMakeLists.txt
+@@ -1,6 +1,10 @@
+ cmake_minimum_required(VERSION 3.5)
+ project(smina)
+
++set(CMAKE_CXX_STANDARD 11)
++set(CMAKE_CXX_STANDARD_REQUIRED ON)
++set(CMAKE_CXX_EXTENSIONS OFF)
++
+ if(NOT CMAKE_BUILD_TYPE)
+         set(CMAKE_BUILD_TYPE Release)
+ endif(NOT CMAKE_BUILD_TYPE)
+@@ -13,26 +17,31 @@ file(GLOB sminasrc
+ )
+ list(APPEND sminasrc "${CMAKE_CURRENT_BINARY_DIR}/version.cpp")
+
+-message(${CMAKE_CURRENT_BINARY_DIR})
+-# Add a custom command that produces version.cpp, plus
+-# a dummy output that's not actually produced, in order
+-# to force version.cmake to always be re-run before the build
+-add_custom_command(
+-    OUTPUT  ${CMAKE_CURRENT_BINARY_DIR}/_version.cpp
+-    BYPRODUCTS ${CMAKE_CURRENT_BINARY_DIR}/version.cpp           
+-    COMMAND ${CMAKE_COMMAND} -P
+-            ${CMAKE_SOURCE_DIR}/CMake/version.cmake)
+-add_custom_command(
+-    OUTPUT  ${CMAKE_CURRENT_BINARY_DIR}/version.cpp
+-    DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/_version.cpp)
+-set_source_files_properties(${CMAKE_CURRENT_BINARY_DIR}/_version.cpp PROPERTIES SYMBOLIC TRUE)
++# message(${CMAKE_CURRENT_BINARY_DIR})
++# # Add a custom command that produces version.cpp, plus
++# # a dummy output that's not actually produced, in order
++# # to force version.cmake to always be re-run before the build
++# add_custom_command(
++#     OUTPUT  ${CMAKE_CURRENT_BINARY_DIR}/_version.cpp
++#     BYPRODUCTS ${CMAKE_CURRENT_BINARY_DIR}/version.cpp           
++#     COMMAND ${CMAKE_COMMAND} -P
++#             ${CMAKE_SOURCE_DIR}/CMake/version.cmake)
++# add_custom_command(
++#     OUTPUT  ${CMAKE_CURRENT_BINARY_DIR}/version.cpp
++#     DEPENDS ${CMAKE_CURRENT_BINARY_DIR}/_version.cpp)
++# set_source_files_properties(${CMAKE_CURRENT_BINARY_DIR}/_version.cpp PROPERTIES SYMBOLIC TRUE)
+
+ add_library(libsmina
+     ${sminasrc}
+ )
+-set_target_properties(libsmina PROPERTIES OUTPUT_NAME "smina")
++
++# from https://sourceforge.net/p/openbabel/mailman/message/29256777/
++if(WIN32)
++    target_compile_definitions(libsmina PUBLIC USING_DYNAMIC_LIBS)
++endif(WIN32)
++
+ target_include_directories(libsmina PUBLIC src/lib/)
+-set(Boost_NO_BOOST_CMAKE ON)  #apparently required for newer boosts?
++# set(Boost_NO_BOOST_CMAKE ON)  #apparently required for newer boosts?
+ find_package(Boost REQUIRED  COMPONENTS 
+   iostreams 
+   timer 

recipes/smina/meta.yaml

@@ -0,0 +1,57 @@
+{% set name = "smina" %}
+{% set version = "2020.12.10" %}
+{% set commit = "b08c07c" %}
+
+package:
+  name: {{ name|lower }}
+  version: {{ version }}
+
+source:
+  - url: https://github.com/jaimergp/smina/archive/{{ version }}.tar.gz
+    sha256: 4b99cdec7972994d7700cfe39a44824f21af5e7c6efc54d2725df785adc9cfbd
+    patches:
+      - cmake.patch
+
+build:
+  number: 0
+  script:
+    - env GIT_HASH={{ commit }} bash {{ RECIPE_DIR }}/build_smina.sh    # [unix]
+    - set GIT_HASH={{ commit }}  &&  {{ RECIPE_DIR }}\build_smina.bat   # [win]
+
+requirements:
+  build:
+    - {{ compiler('c') }}
+    - {{ compiler('cxx') }}
+    - cmake
+    - make     # [unix]
+    - ninja    # [win]
+  host:
+    - boost-cpp
+    - eigen
+    - openbabel
+  run:
+    - boost-cpp
+    - openbabel
+
+test:
+  commands:
+    - smina --help
+    - smina --version
+
+about:
+  home: https://sourceforge.net/projects/smina/
+  license: Apache-2.0
+  license_family: Apache
+  license_file: LICENSE.APACHE
+  summary: 'A fork of AutoDock Vina that is customized to better support scoring function development and high-performance energy minimization'
+  description: |
+    A fork of AutoDock Vina that is customized to better support scoring
+    function development and high-performance energy minimization. smina
+    is maintained by David Koes at the University of Pittsburgh and
+    is not directly affiliated with the AutoDock project.
+  doc_url: https://sourceforge.net/p/smina/discussion/
+  dev_url: https://sourceforge.net/p/smina/code/ci/master/tree/
+
+extra:
+  recipe-maintainers:
+    - jaimergp