git: 8c3413a9f78f - main - science/simple-dftd3: New port: Reimplementation of the DFT-D3 program

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Tue, 18 Jan 2022 02:42:07 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=8c3413a9f78f04d026de2a4901930fd4e891b311

commit 8c3413a9f78f04d026de2a4901930fd4e891b311
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-01-18 02:33:39 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-01-18 02:42:03 +0000

    science/simple-dftd3: New port: Reimplementation of the DFT-D3 program
---
 science/Makefile               |  1 +
 science/simple-dftd3/Makefile  | 25 +++++++++++++++++++++++++
 science/simple-dftd3/distinfo  |  3 +++
 science/simple-dftd3/pkg-descr |  6 ++++++
 science/simple-dftd3/pkg-plist | 38 ++++++++++++++++++++++++++++++++++++++
 5 files changed, 73 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index b15f99a38212..329842078768 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -366,6 +366,7 @@
     SUBDIR += simgrid
     SUBDIR += simint
     SUBDIR += simlib
+    SUBDIR += simple-dftd3
     SUBDIR += simsmith
     SUBDIR += smoldyn
     SUBDIR += sparta
diff --git a/science/simple-dftd3/Makefile b/science/simple-dftd3/Makefile
new file mode 100644
index 000000000000..68ec3d62b538
--- /dev/null
+++ b/science/simple-dftd3/Makefile
@@ -0,0 +1,25 @@
+PORTNAME=	simple-dftd3
+DISTVERSIONPREFIX=	v
+DISTVERSION=	0.5.0
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Reimplementation of the DFT-D3 program
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+BUILD_DEPENDS=	mstore>0:science/mstore # see https://github.com/awvwgk/simple-dftd3/issues/11
+LIB_DEPENDS=	libmctc-lib.so:science/mctc-lib \
+		libopenblas.so:math/openblas \
+		libtoml-f.so:textproc/toml-f
+
+USES=		cmake:testing fortran
+USE_LDCONFIG=	yes
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	awvwgk
+
+CMAKE_ON=	BUILD_SHARED_LIBS
+
+.include <bsd.port.mk>
diff --git a/science/simple-dftd3/distinfo b/science/simple-dftd3/distinfo
new file mode 100644
index 000000000000..88504521e74d
--- /dev/null
+++ b/science/simple-dftd3/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1642472686
+SHA256 (awvwgk-simple-dftd3-v0.5.0_GH0.tar.gz) = 47b2614c911085690075dda5af70391c93d9a43fe067eae15bb6db72eac33aab
+SIZE (awvwgk-simple-dftd3-v0.5.0_GH0.tar.gz) = 433993
diff --git a/science/simple-dftd3/pkg-descr b/science/simple-dftd3/pkg-descr
new file mode 100644
index 000000000000..c875293996de
--- /dev/null
+++ b/science/simple-dftd3/pkg-descr
@@ -0,0 +1,6 @@
+A simple drop-in replacement for dftd3.
+
+This program provides a small and easy to use implementation of the
+DFT-D3 dispersion correction.
+
+WWW: https://github.com/awvwgk/simple-dftd3
diff --git a/science/simple-dftd3/pkg-plist b/science/simple-dftd3/pkg-plist
new file mode 100644
index 000000000000..234042c70b92
--- /dev/null
+++ b/science/simple-dftd3/pkg-plist
@@ -0,0 +1,38 @@
+bin/s-dftd3
+include/dftd3.h
+include/s-dftd3.h
+include/s-dftd3/GNU-10.3.0/dftd3.mod
+include/s-dftd3/GNU-10.3.0/dftd3_api.mod
+include/s-dftd3/GNU-10.3.0/dftd3_blas.mod
+include/s-dftd3/GNU-10.3.0/dftd3_cutoff.mod
+include/s-dftd3/GNU-10.3.0/dftd3_damping.mod
+include/s-dftd3/GNU-10.3.0/dftd3_damping_atm.mod
+include/s-dftd3/GNU-10.3.0/dftd3_damping_mzero.mod
+include/s-dftd3/GNU-10.3.0/dftd3_damping_optimizedpower.mod
+include/s-dftd3/GNU-10.3.0/dftd3_damping_rational.mod
+include/s-dftd3/GNU-10.3.0/dftd3_damping_zero.mod
+include/s-dftd3/GNU-10.3.0/dftd3_data.mod
+include/s-dftd3/GNU-10.3.0/dftd3_data_covrad.mod
+include/s-dftd3/GNU-10.3.0/dftd3_data_r4r2.mod
+include/s-dftd3/GNU-10.3.0/dftd3_data_vdwrad.mod
+include/s-dftd3/GNU-10.3.0/dftd3_disp.mod
+include/s-dftd3/GNU-10.3.0/dftd3_model.mod
+include/s-dftd3/GNU-10.3.0/dftd3_ncoord.mod
+include/s-dftd3/GNU-10.3.0/dftd3_output.mod
+include/s-dftd3/GNU-10.3.0/dftd3_param.mod
+include/s-dftd3/GNU-10.3.0/dftd3_reference.mod
+include/s-dftd3/GNU-10.3.0/dftd3_utils.mod
+include/s-dftd3/GNU-10.3.0/dftd3_version.mod
+lib/cmake/s-dftd3/Findcustom-blas.cmake
+lib/cmake/s-dftd3/Findmctc-lib.cmake
+lib/cmake/s-dftd3/Findmstore.cmake
+lib/cmake/s-dftd3/Findtoml-f.cmake
+lib/cmake/s-dftd3/s-dftd3-config-version.cmake
+lib/cmake/s-dftd3/s-dftd3-config.cmake
+lib/cmake/s-dftd3/s-dftd3-targets-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/s-dftd3/s-dftd3-targets.cmake
+lib/cmake/s-dftd3/s-dftd3-utils.cmake
+lib/libs-dftd3.so
+lib/libs-dftd3.so.0
+lib/libs-dftd3.so.0.5.0
+libdata/pkgconfig/s-dftd3.pc