science/chemicalfun: Update g20220104 -> 0.1.3

science/chemicalfun/Makefile

@@ -1,22 +1,47 @@
 PORTNAME=	chemicalfun
-DISTVERSION=	g20220104
+DISTVERSION=	0.1.3
 CATEGORIES=	science # chemistry
 MASTER_SITES=	https://bitbucket.org/${BB_ACCOUNT}/${PORTNAME}/get/${BB_COMMIT}${EXTRACT_SUFX}?dummy=/:src
 DISTFILES=	${PORTNAME}-${DISTVERSION}${EXTRACT_SUFX}:src
 
 MAINTAINER=	yuri@FreeBSD.org
 COMMENT=	C++ library for working with chemical reactions and formulas
 
-BUILD_DEPENDS=	nlohmann-json>0:devel/nlohmann-json
+BUILD_DEPENDS=	nlohmann-json>0:devel/nlohmann-json \
+		spdlog>0:devel/spdlog
+LIB_DEPENDS=	libfmt.so:devel/libfmt # due to SPDLOG_FMT_EXTERNAL
 
-USES=		cmake:testing eigen:3
+USES=		cmake:testing compiler:c++17-lang eigen:3 localbase
 
 BB_ACCOUNT=	gems4
-BB_COMMIT=	dd673f906517
+BB_COMMIT=	0e0edc84688c
 
 WRKSRC=		${WRKDIR}/${BB_ACCOUNT}-${PORTNAME}-${BB_COMMIT}
 
-CMAKE_OFF=	CHEMICALFUN_BUILD_PYTHON
 CMAKE_TESTING_ON=	CHEMICALFUN_BUILD_TESTS # tests fail to compile, BitBucket offers no easy way to report this
+CMAKE_TESTING_TARGET=	${ALL_TARGET} # hack to prevent test run
+
+CXXFLAGS+=	-DSPDLOG_FMT_EXTERNAL # see https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=258073#c3
+LDFLAGS+=	-L${LOCALBASE}/lib -lfmt # due to SPDLOG_FMT_EXTERNAL
+
+OPTIONS_DEFINE=		PYTHON
+OPTIONS_DEFAULT=	PYTHON
+OPTIONS_SUB=		yes
+
+PYTHON_USES=		python
+PYTHON_CMAKE_BOOL=	CHEMICALFUN_BUILD_PYTHON
+PYTHON_CMAKE_ON=	-DFREEBSD_STAGEDIR=${STAGEDIR}
+PYTHON_BUILD_DEPENDS=	pybind11>0:devel/pybind11
+
+post-install-PYTHON-on:
+	@${STRIP_CMD} ${STAGEDIR}${PYTHON_SITELIBDIR}/chemicalfun/PyChemicalFun${PYTHON_EXT_SUFFIX}.so
+
+post-test:
+	@${ECHO} "==> run C++ tests"
+	@cd ${TEST_WRKSRC} && ${SETENV} ${TEST_ENV} tests/test_main
+
+post-test-PYTHON-on:
+	@${ECHO} "==> run Python tests"
+	@cd ${TEST_WRKSRC} && ${SETENV} ${TEST_ENV} PYTHONPATH=${STAGEDIR}${PYTHONPREFIX_SITELIBDIR} ${PYTHON_CMD} ${FILESDIR}/test.py
 
 .include <bsd.port.mk>

science/chemicalfun/distinfo

@@ -1,3 +1,3 @@
-TIMESTAMP = 1642530020
-SHA256 (chemicalfun-g20220104.tar.gz) = 2944e24ceda906511f7837ae29298d10aee47a0a9440f6955ff4be39899233c8
-SIZE (chemicalfun-g20220104.tar.gz) = 931249
+TIMESTAMP = 1658079527
+SHA256 (chemicalfun-0.1.3.tar.gz) = ad6cbd46bb75fe5811f4fcae7966d7717bf30f4f0f4749783e09a9f53780e6e6
+SIZE (chemicalfun-0.1.3.tar.gz) = 933523

science/chemicalfun/files/patch-python_chemicalfun_CMakeLists.txt

@@ -0,0 +1,11 @@
+--- python/chemicalfun/CMakeLists.txt.orig	2022-07-17 18:29:23 UTC
++++ python/chemicalfun/CMakeLists.txt
+@@ -43,7 +43,7 @@ install(CODE
+     endif()
+
+     execute_process(
+-        COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --prefix=\${CHEMICALFUN_PYTHON_INSTALL_PREFIX_NATIVE}
++        COMMAND ${PYTHON_EXECUTABLE} ${SETUP_PY} install --root=${FREEBSD_STAGEDIR} --prefix=\${CHEMICALFUN_PYTHON_INSTALL_PREFIX_NATIVE}
+         WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR})
+ "
+ )

science/chemicalfun/files/test.py

@@ -0,0 +1,15 @@
+# test from README
+
+import chemicalfun as cf
+
+formulas = ['Ca+2', 'CO3-2', 'H+', 'OH-', 'HCO3-', 'CaCO3', 'H2O']
+
+chemicalReactions = cf.ChemicalReactions(formulas)
+
+reactions = chemicalReactions.generateReactions() # returns the reactions list as a list of tuples ('substance', coefficient)
+
+# can be transformed to a list of dictionaries, with reaction substances as keys and the reaction coefficients as values
+reactions_dic = [{el[0]: el[1] for el in r} for r in reactions] 
+
+print(chemicalReactions.printReactions())
+print(reactions_dic)

science/chemicalfun/pkg-plist

@@ -13,3 +13,7 @@ lib/cmake/ChemicalFun/ChemicalFunConfigVersion.cmake
 lib/cmake/ChemicalFun/ChemicalFunTargets-%%CMAKE_BUILD_TYPE%%.cmake
 lib/cmake/ChemicalFun/ChemicalFunTargets.cmake
 lib/libChemicalFun.so
+%%PYTHON%%%%PYTHON_SITELIBDIR%%/chemicalfun/PyChemicalFun%%PYTHON_EXT_SUFFIX%%.so
+%%PYTHON%%%%PYTHON_SITELIBDIR%%/chemicalfun/__init__.py
+%%PYTHON%%%%PYTHON_SITELIBDIR%%/chemicalfun/__pycache__/__init__%%PYTHON_EXT_SUFFIX%%.pyc
+%%PYTHON%%%%PYTHON_SITELIBDIR%%/chemicalfun-0.1.3-py%%PYTHON_VER%%.egg-info