git: 94d91d836101 - main - science/helfem: New port: Finite element methods for electronic structure calculations

[Yuri Victorovich]

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=94d91d836101c1736238f4341b4f7a107d1f70c8

commit 94d91d836101c1736238f4341b4f7a107d1f70c8
Author:     Yuri Victorovich <yuri at FreeBSD.org>
AuthorDate: 2021-09-11 09:24:14 +0000
Commit:     Yuri Victorovich <yuri at FreeBSD.org>
CommitDate: 2021-09-11 09:24:45 +0000

    science/helfem: New port: Finite element methods for electronic structure calculations
---
 science/Makefile         |  1 +
 science/helfem/Makefile  | 26 ++++++++++++++++++++++++++
 science/helfem/distinfo  |  3 +++
 science/helfem/pkg-descr |  7 +++++++
 science/helfem/pkg-plist | 16 ++++++++++++++++
 5 files changed, 53 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index 9cbe4c3e8c10..ce30460b050e 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -104,6 +104,7 @@
     SUBDIR += hdf5
     SUBDIR += hdf5-18
     SUBDIR += healpix
+    SUBDIR += helfem
     SUBDIR += hepmc3
     SUBDIR += highfive
     SUBDIR += hypre
diff --git a/science/helfem/Makefile b/science/helfem/Makefile
new file mode 100644
index 000000000000..211a0022a6cd
--- /dev/null
+++ b/science/helfem/Makefile
@@ -0,0 +1,26 @@
+PORTNAME=	helfem
+DISTVERSION=	g20210807
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	Finite element methods for electronic structure calculations
+
+LICENSE=	GPLv2
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+LIB_DEPENDS=	libarmadillo.so:math/armadillo \
+		libgsl.so:math/gsl \
+		libhdf5_cpp.so:science/hdf5 \
+		libsz.so:science/szip \
+		libxc.so:science/libxc
+
+USES=		cmake fortran
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	susilehtola
+GH_PROJECT=	HelFEM
+GH_TAGNAME=	b6d8c11
+
+CMAKE_ON=	HELFEM_FIND_DEPS # BUILD_SHARED_LIBS is broken, see https://github.com/susilehtola/HelFEM/issues/5
+
+.include <bsd.port.mk>
diff --git a/science/helfem/distinfo b/science/helfem/distinfo
new file mode 100644
index 000000000000..be7d72dabd75
--- /dev/null
+++ b/science/helfem/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1631350867
+SHA256 (susilehtola-HelFEM-g20210807-b6d8c11_GH0.tar.gz) = 76b96ca133ddc59fdce8509b10165027990d7165c66345c1cdb34a32c7ca95b4
+SIZE (susilehtola-HelFEM-g20210807-b6d8c11_GH0.tar.gz) = 1020761
diff --git a/science/helfem/pkg-descr b/science/helfem/pkg-descr
new file mode 100644
index 000000000000..85e68f749413
--- /dev/null
+++ b/science/helfem/pkg-descr
@@ -0,0 +1,7 @@
+HelFEM is a suite of programs for finite element calculations on atoms and
+diatomic molecules at the Hartree-Fock or density-functional levels of theory.
+Hundreds of functionals at the local spin density approximation (LDA),
+generalized gradient approximation (GGA), and meta-GGA levels of theory are
+supported.
+
+WWW: https://github.com/susilehtola/HelFEM
diff --git a/science/helfem/pkg-plist b/science/helfem/pkg-plist
new file mode 100644
index 000000000000..fa1a1c370223
--- /dev/null
+++ b/science/helfem/pkg-plist
@@ -0,0 +1,16 @@
+bin/atomic
+bin/diatomic
+bin/diatomic_cbasis
+bin/diatomic_cpl
+bin/gensap
+bin/libhelfem-common.a
+bin/liblegendre.a
+include/helfem.h
+include/helfem/GaussianNucleus.h
+include/helfem/HollowNucleus.h
+include/helfem/ModelPotential.h
+include/helfem/PointNucleus.h
+include/helfem/PolynomialBasis.h
+include/helfem/RadialBasis.h
+include/helfem/SphericalNucleus.h
+lib/libhelfem.a