Index: science/Makefile =================================================================== --- science/Makefile +++ science/Makefile @@ -43,6 +43,7 @@ SUBDIR += dlpoly-classic SUBDIR += ecs SUBDIR += epte + SUBDIR += erd SUBDIR += fastcap SUBDIR += fasthenry SUBDIR += fisicalab Index: science/erd/Makefile =================================================================== --- /dev/null +++ science/erd/Makefile @@ -0,0 +1,22 @@ +# $FreeBSD$ + +PORTNAME= erd +DISTVERSIONPREFIX= v +DISTVERSION= 3.0.6 +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= AcesIII electron repulsion integrals + +LICENSE= GPLv2 +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake:outsource fortran +USE_GITHUB= yes +GH_ACCOUNT= psi4 +USE_LDCONFIG= yes + +CMAKE_ARGS= -DBUILD_SHARED_LIBS:BOOL=ON \ + -DENABLE_XHOST:BOOL=OFF + +.include Index: science/erd/distinfo =================================================================== --- /dev/null +++ science/erd/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1510552620 +SHA256 (psi4-erd-v3.0.6_GH0.tar.gz) = ae9a42f7f06bcafad69d95ee66386ccd6ef7b1d1f4f1a2687e6f942245da17de +SIZE (psi4-erd-v3.0.6_GH0.tar.gz) = 342362 Index: science/erd/pkg-descr =================================================================== --- /dev/null +++ science/erd/pkg-descr @@ -0,0 +1,8 @@ +Efficient electronic integrals in quantum chemistry, and their generalized +derivatives for object oriented implementations of electronic structure +calculations. + +Based on the paper: +* http://onlinelibrary.wiley.com/doi/10.1002/jcc.21018/abstract + +WWW: https://github.com/psi4/erd Index: science/erd/pkg-plist =================================================================== --- /dev/null +++ science/erd/pkg-plist @@ -0,0 +1,6 @@ +include/ERD/ERD_MANGLE.h +lib/liberd.so +share/cmake/erd/erdConfig.cmake +share/cmake/erd/erdConfigVersion.cmake +share/cmake/erd/erdTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/erd/erdTargets.cmake