git: 6f94e40e34db - main - science/openmolcas: Update 22.02 -> 22.06

Go to: [ bottom of page ] [ top of archives ] [ this month ]
From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Tue, 26 Jul 2022 17:05:38 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=6f94e40e34dbb6d709068840e1bbb946eac250f2

commit 6f94e40e34dbb6d709068840e1bbb946eac250f2
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-07-26 17:03:03 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-07-26 17:05:36 +0000

    science/openmolcas: Update 22.02 -> 22.06
    
    Also test target is added.
    The workaround for the cmake bug when cmake fails to find the
    physical memory size is added.
---
 science/openmolcas/Makefile                   | 25 +++++++++++++++++++------
 science/openmolcas/distinfo                   | 10 +++++++---
 science/openmolcas/files/patch-CMakeLists.txt | 13 ++++++++++++-
 science/openmolcas/pkg-plist                  |  1 +
 4 files changed, 39 insertions(+), 10 deletions(-)

diff --git a/science/openmolcas/Makefile b/science/openmolcas/Makefile
index 84d6600f3d62..e1d2f945af47 100644
--- a/science/openmolcas/Makefile
+++ b/science/openmolcas/Makefile
@@ -1,6 +1,5 @@
 PORTNAME=	openmolcas
-DISTVERSION=	22.02
-PORTREVISION=	2
+DISTVERSION=	22.06
 CATEGORIES=	science # chemistry
 
 MAINTAINER=	yuri@FreeBSD.org
@@ -11,33 +10,42 @@ LICENSE_FILE=	${WRKSRC}/LICENSE
 
 BROKEN_i386=	build breaks: Symbol 'maxfilesize' at (1) has no IMPLICIT type; did you mean 'mxfile'?
 
-BUILD_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR}
+BUILD_DEPENDS=	${PYTHON_PKGNAMEPREFIX}pyparsing>0:devel/py-pyparsing@${PY_FLAVOR} \
+		chemps2:science/chemps2
 LIB_DEPENDS=	libhdf5.so:science/hdf5 \
 		libsz.so:science/libaec \
 		libxc.so:science/libxc
 
-USES=		cmake fortran python shebangfix
+USES=		cmake:testing fortran python shebangfix
 USE_GCC=	yes # see https://gitlab.com/Molcas/OpenMolcas/-/issues/351
 
 USE_GITLAB=	yes
 GL_ACCOUNT=	Molcas
 GL_PROJECT=	OpenMolcas
-GL_COMMIT=	f8df69cf87b241a15ebc82d72a8f9a031a385dd4
+GL_COMMIT=	17238da5c339c41ddf14ceb88f139d57143d7a14
 
 USE_GITHUB=	nodefault
 GH_TUPLE=	Reference-LAPACK:lapack:aa631b4b:lapack/External/lapack \
+		ilyak:libefp:7d1ff5fd:libefp/External/efp \
+		mcodev31:libmsym:0c47befe:libmsym/External/libmsym \
 		libwfa:libwfa:bbe3392a:libwfa/External/libwfa
 
 SHEBANG_FILES=	sbin/help_doc sbin/help_func sbin/help_basis sbin/setup sbin/verify sbin/version
+SHEBANG_GLOB=	*.py
 
+CMAKE_ON=	CHEMPS2 EFPLIB MSYM # TODO GEN1INT - package doesn't install itself, WFA - breaks due to https://gitlab.com/conradsnicta/armadillo-code/-/issues/216
 CMAKE_ARGS=	-DEXTERNAL_LIBXC:STRING=${LOCALBASE} \
 		-DFREEBSD_PYTHON_VER:STRING=${PYTHON_VER}
-#CMAKE_ON=	# for EFPLIB, MSYM see https://gitlab.com/Molcas/OpenMolcas/-/issues/350, for WFA - hdf5 needs updating
 CMAKE_OFF=	BUILD_TESTING
 
 CMAKE_INSTALL_PREFIX=	${DATADIR} # installed into DATADIR because it doesn't respect UNIX file path conventions, see https://gitlab.com/Molcas/OpenMolcas/-/issues/352
 
 BINARY_ALIAS=	cpp=${CPP} # cpp is called from cmake scripts
+BINARY_ALIAS+=	python3=${PYTHON_CMD} # cpp is called from cmake scripts
+
+post-patch:
+	# fix python path
+	@${REINPLACE_CMD} -e "s|'/usr/bin/env python3'|'${PYTHON_CMD}'|" ${WRKSRC}/Tools/pymolcas/export.py
 
 post-install:
 	# remove unused static libraries, see https://gitlab.com/Molcas/OpenMolcas/-/issues/354
@@ -45,7 +53,12 @@ post-install:
 	# remove unnecessary fines
 	@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/CONTRIBUTORS.md
 	@${RM} ${STAGEDIR}${CMAKE_INSTALL_PREFIX}/LICENSE
+	# remove empty include directory
+	@${RMDIR} ${STAGEDIR}${DATADIR}/include
 	# remove empty doc directory
 	@${RMDIR} ${STAGEDIR}${DATADIR}/doc
 
+post-test: # A total of 5 test(s) failed, with 3 critical failure(s), see https://gitlab.com/Molcas/OpenMolcas/-/issues/369
+	@cd ${BUILD_WRKSRC} && ${STAGEDIR}${DATADIR}/pymolcas verify
+
 .include <bsd.port.mk>
diff --git a/science/openmolcas/distinfo b/science/openmolcas/distinfo
index 962f32203d22..700d7e0c5174 100644
--- a/science/openmolcas/distinfo
+++ b/science/openmolcas/distinfo
@@ -1,7 +1,11 @@
-TIMESTAMP = 1653368495
+TIMESTAMP = 1658693647
 SHA256 (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 04ddd43c8b1bed6447427e9dd2b4dd2ead7e2497d7a8fa5fea7f9b31f52117a2
 SIZE (Reference-LAPACK-lapack-aa631b4b_GH0.tar.gz) = 7631245
+SHA256 (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 147ba9713bba4f7587c349fb19ff372c4279f011a009d09bd00ec1ae89dba868
+SIZE (ilyak-libefp-7d1ff5fd_GH0.tar.gz) = 5614915
+SHA256 (mcodev31-libmsym-0c47befe_GH0.tar.gz) = 6a18fe4e5ff1595b86f30c96b68844951471b0333a2940cc0031feaf963a3dec
+SIZE (mcodev31-libmsym-0c47befe_GH0.tar.gz) = 88596
 SHA256 (libwfa-libwfa-bbe3392a_GH0.tar.gz) = c130488370ab0df228e532c80223ded3d23d80f04d405c2912588cfcfa05d121
 SIZE (libwfa-libwfa-bbe3392a_GH0.tar.gz) = 192935
-SHA256 (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 862ab4e5a76955e67af870c7c1b4344c250784299c5c0363c425a722671a892a
-SIZE (Molcas-OpenMolcas-f8df69cf87b241a15ebc82d72a8f9a031a385dd4_GL0.tar.gz) = 38439145
+SHA256 (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = e5d47d0624f88c5980a334aab9c8b353c679acbf1f5fb75d93277daf8dd3d18d
+SIZE (Molcas-OpenMolcas-17238da5c339c41ddf14ceb88f139d57143d7a14_GL0.tar.gz) = 38467330
diff --git a/science/openmolcas/files/patch-CMakeLists.txt b/science/openmolcas/files/patch-CMakeLists.txt
index 5fff45b0e5f2..f603a10feeb5 100644
--- a/science/openmolcas/files/patch-CMakeLists.txt
+++ b/science/openmolcas/files/patch-CMakeLists.txt
@@ -1,4 +1,4 @@
---- CMakeLists.txt.orig	2022-05-24 05:51:48 UTC
+--- CMakeLists.txt.orig	2022-06-07 08:43:34 UTC
 +++ CMakeLists.txt
 @@ -48,7 +48,7 @@ find_program (GIT "git")
  find_program (PERL "perl")
@@ -9,3 +9,14 @@
  
  ################################################################################
  #                                                                              #
+@@ -2375,6 +2375,10 @@ message ("Configuring runtime environment settings:")
+ cmake_host_system_information (RESULT host_mem QUERY TOTAL_PHYSICAL_MEMORY)
+ cmake_host_system_information (RESULT host_name QUERY HOSTNAME)
+ cmake_host_system_information (RESULT host_system QUERY OS_NAME)
++
++# workaround for https://gitlab.kitware.com/cmake/cmake/-/issues/23776
++execute_process(COMMAND sysctl -n hw.physmem OUTPUT_VARIABLE host_mem)
++math (EXPR host_mem "${host_mem}/1024/1024")
+ 
+ # memory/disk default sizes
+ #==========================
diff --git a/science/openmolcas/pkg-plist b/science/openmolcas/pkg-plist
index 3c439dfd8557..4e1f40919aca 100644
--- a/science/openmolcas/pkg-plist
+++ b/science/openmolcas/pkg-plist
@@ -137,6 +137,7 @@
 %%DATADIR%%/bin/single_aniso.exe
 %%DATADIR%%/bin/slapaf.exe
 %%DATADIR%%/bin/surfacehop.exe
+%%DATADIR%%/bin/symmetrize.exe
 %%DATADIR%%/bin/vibrot.exe
 %%DATADIR%%/data/MolGUI.prgm
 %%DATADIR%%/data/abdata