git: 646aaca321c3 - main - science/dftd4: New port: Atomic-charge dependent london dispersion correction computation

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From: Yuri Victorovich <yuri_at_FreeBSD.org>
Date: Tue, 04 Jan 2022 20:24:19 UTC
The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=646aaca321c3eea493a66ccdc539ed76a1cd46b8

commit 646aaca321c3eea493a66ccdc539ed76a1cd46b8
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-01-04 20:23:11 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-01-04 20:23:11 +0000

    science/dftd4: New port: Atomic-charge dependent london dispersion correction computation
---
 science/Makefile        |  1 +
 science/dftd4/Makefile  | 23 +++++++++++++++++++++++
 science/dftd4/distinfo  |  3 +++
 science/dftd4/pkg-descr |  4 ++++
 science/dftd4/pkg-plist | 37 +++++++++++++++++++++++++++++++++++++
 5 files changed, 68 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index 200dc92c592e..0b55ab8f4f9d 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -63,6 +63,7 @@
     SUBDIR += dcl
     SUBDIR += devisor
     SUBDIR += dftbplus
+    SUBDIR += dftd4
     SUBDIR += dkh
     SUBDIR += dlib-cpp
     SUBDIR += drawxtl
diff --git a/science/dftd4/Makefile b/science/dftd4/Makefile
new file mode 100644
index 000000000000..e13310b00c50
--- /dev/null
+++ b/science/dftd4/Makefile
@@ -0,0 +1,23 @@
+PORTNAME=	dftd4
+DISTVERSIONPREFIX=	v
+DISTVERSION=	3.3.0
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Atomic-charge dependent london dispersion correction computation
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/COPYING
+
+BUILD_DEPENDS=	mstore>0:science/mstore
+LIB_DEPENDS=	libmctc-lib.so:science/mctc-lib \
+		libmulticharge.so:science/multicharge \
+		libopenblas.so:math/openblas
+
+USES=		cmake:testing fortran
+USE_GITHUB=	yes
+USE_LDCONFIG=	yes
+
+CMAKE_ON=	BUILD_SHARED_LIBS
+
+.include <bsd.port.mk>
diff --git a/science/dftd4/distinfo b/science/dftd4/distinfo
new file mode 100644
index 000000000000..40d87247e55a
--- /dev/null
+++ b/science/dftd4/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1641324209
+SHA256 (dftd4-dftd4-v3.3.0_GH0.tar.gz) = 60d4f30d97cae95a7b48a99e10848ef600b605f9da98c4893a6034bded1a7f24
+SIZE (dftd4-dftd4-v3.3.0_GH0.tar.gz) = 221039
diff --git a/science/dftd4/pkg-descr b/science/dftd4/pkg-descr
new file mode 100644
index 000000000000..6bdf1b4d19d1
--- /dev/null
+++ b/science/dftd4/pkg-descr
@@ -0,0 +1,4 @@
+D4 is - a generally applicable atomic-charge dependent london dispersion
+correction calculator.
+
+WWW: https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dftd4
diff --git a/science/dftd4/pkg-plist b/science/dftd4/pkg-plist
new file mode 100644
index 000000000000..9b90951b7275
--- /dev/null
+++ b/science/dftd4/pkg-plist
@@ -0,0 +1,37 @@
+bin/dftd4
+include/dftd4.h
+include/dftd4/GNU-10.3.0/dftd4.mod
+include/dftd4/GNU-10.3.0/dftd4_api.mod
+include/dftd4/GNU-10.3.0/dftd4_blas.mod
+include/dftd4/GNU-10.3.0/dftd4_charge.mod
+include/dftd4/GNU-10.3.0/dftd4_cutoff.mod
+include/dftd4/GNU-10.3.0/dftd4_damping.mod
+include/dftd4/GNU-10.3.0/dftd4_damping_atm.mod
+include/dftd4/GNU-10.3.0/dftd4_damping_rational.mod
+include/dftd4/GNU-10.3.0/dftd4_data.mod
+include/dftd4/GNU-10.3.0/dftd4_data_covrad.mod
+include/dftd4/GNU-10.3.0/dftd4_data_en.mod
+include/dftd4/GNU-10.3.0/dftd4_data_hardness.mod
+include/dftd4/GNU-10.3.0/dftd4_data_r4r2.mod
+include/dftd4/GNU-10.3.0/dftd4_data_zeff.mod
+include/dftd4/GNU-10.3.0/dftd4_disp.mod
+include/dftd4/GNU-10.3.0/dftd4_model.mod
+include/dftd4/GNU-10.3.0/dftd4_ncoord.mod
+include/dftd4/GNU-10.3.0/dftd4_output.mod
+include/dftd4/GNU-10.3.0/dftd4_param.mod
+include/dftd4/GNU-10.3.0/dftd4_reference.mod
+include/dftd4/GNU-10.3.0/dftd4_utils.mod
+include/dftd4/GNU-10.3.0/dftd4_version.mod
+lib/cmake/dftd4/Findcustom-blas.cmake
+lib/cmake/dftd4/Findmctc-lib.cmake
+lib/cmake/dftd4/Findmstore.cmake
+lib/cmake/dftd4/Findmulticharge.cmake
+lib/cmake/dftd4/dftd4-config-version.cmake
+lib/cmake/dftd4/dftd4-config.cmake
+lib/cmake/dftd4/dftd4-targets-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/dftd4/dftd4-targets.cmake
+lib/cmake/dftd4/dftd4-utils.cmake
+lib/libdftd4.so
+lib/libdftd4.so.3
+lib/libdftd4.so.3.3.0
+libdata/pkgconfig/dftd4.pc