science/py-dftbplus: New port: DFTB+: Package for performing fast ato…

…mistic simulations
freebsd · Jun 4, 2023 · 602af4b · 602af4b
1 parent 4e24080
commit 602af4b
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diff --git a/science/Makefile b/science/Makefile
@@ -313,6 +313,7 @@
     SUBDIR += py-cirq-pasqal
     SUBDIR += py-cirq-rigetti
     SUBDIR += py-coards
+    SUBDIR += py-dftbplus
     SUBDIR += py-dimod
     SUBDIR += py-dipy
     SUBDIR += py-dlib

diff --git a/science/py-dftbplus/Makefile b/science/py-dftbplus/Makefile
@@ -0,0 +1,25 @@
+PORTNAME=	dftbplus
+DISTVERSION=	22.2
+CATEGORIES=	science
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	DFTB+: Package for performing fast atomistic simulations
+WWW=		https://dftbplus.org/
+
+LICENSE=	GPLv3 # main code is under LGPL3+, the bundled dftd3-lib is under GPLv1+, this makes the result GPLv3 (based on https://www.gnu.org/licenses/gpl-faq.html#AllCompatibility)
+
+RUN_DEPENDS=	dftbplus>0:science/dftbplus
+
+USES=		compiler:gcc-c++11-lib fortran python shebangfix
+
+SHEBANG_GLOB=	*.py
+
+USE_GITHUB=	yes
+USE_PYTHON=	distutils autoplist
+
+WRKSRC_SUBDIR=	tools/pythonapi
+
+NO_ARCH=	yes
+
+.include <bsd.port.mk>
diff --git a/science/py-dftbplus/distinfo b/science/py-dftbplus/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1685903491
+SHA256 (dftbplus-dftbplus-22.2_GH0.tar.gz) = ca69a5e21bf9071179c5a2c57d89cdcbb0543e771661ac5e8be584fafa4c61df
+SIZE (dftbplus-dftbplus-22.2_GH0.tar.gz) = 5388024
diff --git a/science/py-dftbplus/pkg-descr b/science/py-dftbplus/pkg-descr
@@ -0,0 +1,7 @@
+DFTB+ is a fast and efficient versatile quantum mechanical simulation software
+package. Using DFTB+ you can carry out quantum mechanical simulations similar to
+density functional theory but in an approximate way, typically gaining around
+two orders of magnitude in speed.
+
+DFTB+ can be used either as a standalone application or embeded it into other
+academic or commercial simulation packages as a library.