diff options
| author | yuri <yuri@FreeBSD.org> | 2018-03-27 07:13:45 +0800 |
|---|---|---|
| committer | yuri <yuri@FreeBSD.org> | 2018-03-27 07:13:45 +0800 |
| commit | e97e1d37ec6f807200780b92b92d5652341e9a48 (patch) | |
| tree | 5a07fe0217e015925cea45f9c42c8403f07a172e /science | |
| parent | 666a4fcda899ba14072a0672e8f8a09d83e70c04 (diff) | |
| download | freebsd-ports-gnome-e97e1d37ec6f807200780b92b92d5652341e9a48.tar.gz freebsd-ports-gnome-e97e1d37ec6f807200780b92b92d5652341e9a48.tar.zst freebsd-ports-gnome-e97e1d37ec6f807200780b92b92d5652341e9a48.zip | |
New port: science/libcint: General GTO integrals for quantum chemistry
Diffstat (limited to 'science')
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/libcint/Makefile | 25 | ||||
| -rw-r--r-- | science/libcint/distinfo | 3 | ||||
| -rw-r--r-- | science/libcint/files/patch-CMakeLists.txt | 15 | ||||
| -rw-r--r-- | science/libcint/files/patch-src_c2f.h | 10 | ||||
| -rw-r--r-- | science/libcint/pkg-descr | 5 |
6 files changed, 59 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index b7d007efaa03..9205be291c22 100644 --- a/science/Makefile +++ b/science/Makefile @@ -82,6 +82,7 @@ SUBDIR += kst2 SUBDIR += lamprop SUBDIR += libaec + SUBDIR += libcint SUBDIR += libctl SUBDIR += libefp SUBDIR += libgeodecomp diff --git a/science/libcint/Makefile b/science/libcint/Makefile new file mode 100644 index 000000000000..d2962b7b51e1 --- /dev/null +++ b/science/libcint/Makefile @@ -0,0 +1,25 @@ +# $FreeBSD$ + +PORTNAME= libcint +DISTVERSIONPREFIX= v +DISTVERSION= 3.0.10 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= General GTO integrals for quantum chemistry + +LICENSE= BSD2CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +LIB_DEPENDS= libopenblas.so:math/openblas + +USES= cmake:outsource blaslapack:openblas +USE_GITHUB= yes +GH_ACCOUNT= sunqm +USE_LDCONFIG= yes + +PLIST_FILES= include/cint.h \ + lib/libcint.so \ + lib/libcint.so.3.0.6 + +.include <bsd.port.mk> diff --git a/science/libcint/distinfo b/science/libcint/distinfo new file mode 100644 index 000000000000..12b0db73c271 --- /dev/null +++ b/science/libcint/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1522103933 +SHA256 (sunqm-libcint-v3.0.10_GH0.tar.gz) = aac6d9630dc4c62840f03262166e877d3aeaf27b6b33498fb490fa3428f12fe4 +SIZE (sunqm-libcint-v3.0.10_GH0.tar.gz) = 38801760 diff --git a/science/libcint/files/patch-CMakeLists.txt b/science/libcint/files/patch-CMakeLists.txt new file mode 100644 index 000000000000..a568548498f6 --- /dev/null +++ b/science/libcint/files/patch-CMakeLists.txt @@ -0,0 +1,15 @@ +--- CMakeLists.txt.orig 2018-03-26 22:49:26 UTC ++++ CMakeLists.txt +@@ -25,7 +25,11 @@ if(QUADMATH_FOUND) + set(HAVE_QUADMATH_H 1 CACHE INTERNAL "Have QUADMATH") + endif() + +-find_package(BLAS REQUIRED) ++# https://bugs.freebsd.org/bugzilla/show_bug.cgi?id=226959 ++#find_package(BLAS REQUIRED) ++set(BLAS_FOUND ON) ++set(BLAS_LINKER_FLAGS -L${CMAKE_INSTALL_PREFIX}/lib -lopenblas -lopenblasp) ++set(BLAS_LIBRARIES ${CMAKE_INSTALL_PREFIX}/lib/libopenblas.so ${CMAKE_INSTALL_PREFIX}/lib/libopenblasp.so) + + include(CheckFunctionExists) + set(CMAKE_REQUIRED_INCLUDES math.h) diff --git a/science/libcint/files/patch-src_c2f.h b/science/libcint/files/patch-src_c2f.h new file mode 100644 index 000000000000..b7d3deccc865 --- /dev/null +++ b/science/libcint/files/patch-src_c2f.h @@ -0,0 +1,10 @@ +--- src/c2f.h.orig 2018-03-21 00:24:56 UTC ++++ src/c2f.h +@@ -4,6 +4,7 @@ + */ + + #include "config.h" ++#include <sys/types.h> + + #define ALL_CINT_FORTRAN_(NAME) \ + int c##NAME##_sph_(double *out, int *shls, int *atm, int *natm, \ diff --git a/science/libcint/pkg-descr b/science/libcint/pkg-descr new file mode 100644 index 000000000000..98648736df2f --- /dev/null +++ b/science/libcint/pkg-descr @@ -0,0 +1,5 @@ +libcint is an open source library for analytical Gaussian integrals. +It provides C/Fortran API to evaluate one-electron/two-electron +integrals for Cartesian/real-spheric/spinor Gaussian type functions. + +WWW: https://github.com/sunqm/libcint |