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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2021-06-05 19:33:21 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2021-06-05 20:01:38 +0000 |
| commit | 05a1e2cb1bbf02a3d25e465f53a6b27794e70630 (patch) | |
| tree | 399bea9c814c0f0605c2232464985ac0bc9c87d6 | |
| parent | cc40f06db666f0fef3139a10d237c69e626c776e (diff) | |
| download | ports-05a1e2cb1bbf02a3d25e465f53a6b27794e70630.tar.gz ports-05a1e2cb1bbf02a3d25e465f53a6b27794e70630.zip | |
science/xcfun: New port: Exchange-correlation functionals with arbitrary-order derivatives
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/xcfun/Makefile | 19 | ||||
| -rw-r--r-- | science/xcfun/distinfo | 3 | ||||
| -rw-r--r-- | science/xcfun/pkg-descr | 7 | ||||
| -rw-r--r-- | science/xcfun/pkg-plist | 33 |
5 files changed, 63 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index e0c5545b0e69..66209aa09188 100644 --- a/science/Makefile +++ b/science/Makefile @@ -352,6 +352,7 @@ SUBDIR += wannier90 SUBDIR += wwplot SUBDIR += wxmacmolplt + SUBDIR += xcfun SUBDIR += xcrysden SUBDIR += xdrawchem SUBDIR += xtb diff --git a/science/xcfun/Makefile b/science/xcfun/Makefile new file mode 100644 index 000000000000..dc426993fba2 --- /dev/null +++ b/science/xcfun/Makefile @@ -0,0 +1,19 @@ +PORTNAME= xcfun +DISTVERSIONPREFIX= v +DISTVERSION= v2.1.1-1 +DISTVERSIONSUFFIX= -gf87ca0e +CATEGORIES= science + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Exchange-correlation functionals with arbitrary-order derivatives + +LICENSE= MPL20 +LICENSE_FILE= ${WRKSRC}/LICENSE.md + +USES= cmake +USE_LDCONFIG= yes + +USE_GITHUB= yes +GH_ACCOUNT= dftlibs + +.include <bsd.port.mk> diff --git a/science/xcfun/distinfo b/science/xcfun/distinfo new file mode 100644 index 000000000000..0ac12da7bc9c --- /dev/null +++ b/science/xcfun/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1622919937 +SHA256 (dftlibs-xcfun-vv2.1.1-1-gf87ca0e_GH0.tar.gz) = a2fd406cd2e49b0a1e16539262c9c6aebeacbc120d1fa24b61bb4db8bfa19cd7 +SIZE (dftlibs-xcfun-vv2.1.1-1-gf87ca0e_GH0.tar.gz) = 175579 diff --git a/science/xcfun/pkg-descr b/science/xcfun/pkg-descr new file mode 100644 index 000000000000..7463ff10b434 --- /dev/null +++ b/science/xcfun/pkg-descr @@ -0,0 +1,7 @@ +XCFun is a library of exchange-correlation (XC) functionals to be used in +density-functional theory (DFT) codes. XCFun follows a unique implementation +strategy which enables the computation of derivatives of the XC functional +kernel up to arbitrary order. It does so by relying on forward-mode automatic +differentiation. + +WWW: https://xcfun.readthedocs.io/en/latest/ diff --git a/science/xcfun/pkg-plist b/science/xcfun/pkg-plist new file mode 100644 index 000000000000..26c8d9527622 --- /dev/null +++ b/science/xcfun/pkg-plist @@ -0,0 +1,33 @@ +include/XCFun/XCFunExport.h +include/XCFun/XCFunctional.hpp +include/XCFun/config.hpp +include/XCFun/densvars.hpp +include/XCFun/functional.hpp +include/XCFun/functionals/SCAN_like_eps.hpp +include/XCFun/functionals/b97c.hpp +include/XCFun/functionals/b97x.hpp +include/XCFun/functionals/b97xc.hpp +include/XCFun/functionals/constants.hpp +include/XCFun/functionals/list_of_functionals.hpp +include/XCFun/functionals/m0xy_fun.hpp +include/XCFun/functionals/pbec_eps.hpp +include/XCFun/functionals/pbex.hpp +include/XCFun/functionals/pw92eps.hpp +include/XCFun/functionals/pw9xx.hpp +include/XCFun/functionals/pz81c.hpp +include/XCFun/functionals/revtpssc_eps.hpp +include/XCFun/functionals/revtpssx_eps.hpp +include/XCFun/functionals/slater.hpp +include/XCFun/functionals/tpssc_eps.hpp +include/XCFun/functionals/tpssx_eps.hpp +include/XCFun/functionals/vwn.hpp +include/XCFun/specmath.hpp +include/XCFun/xcfun.f90 +include/XCFun/xcfun.h +include/XCFun/xcint.hpp +lib/libxcfun.so +lib/libxcfun.so.2 +share/cmake/XCFun/XCFunConfig.cmake +share/cmake/XCFun/XCFunConfigVersion.cmake +share/cmake/XCFun/XCFunTargets-%%CMAKE_BUILD_TYPE%%.cmake +share/cmake/XCFun/XCFunTargets.cmake |