git: 05a1e2cb1bbf - main - science/xcfun: New port: Exchange-correlation functionals with arbitrary-order derivatives

[Yuri Victorovich]

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=05a1e2cb1bbf02a3d25e465f53a6b27794e70630

commit 05a1e2cb1bbf02a3d25e465f53a6b27794e70630
Author:     Yuri Victorovich <yuri at FreeBSD.org>
AuthorDate: 2021-06-05 19:33:21 +0000
Commit:     Yuri Victorovich <yuri at FreeBSD.org>
CommitDate: 2021-06-05 20:01:38 +0000

    science/xcfun: New port: Exchange-correlation functionals with arbitrary-order derivatives
---
 science/Makefile        |  1 +
 science/xcfun/Makefile  | 19 +++++++++++++++++++
 science/xcfun/distinfo  |  3 +++
 science/xcfun/pkg-descr |  7 +++++++
 science/xcfun/pkg-plist | 33 +++++++++++++++++++++++++++++++++
 5 files changed, 63 insertions(+)

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 at 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