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authorYuri Victorovich <yuri@FreeBSD.org>2023-06-04 20:30:20 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2023-06-04 20:30:54 +0000
commit602af4ba35f9b0f52caf88bd0a2d1e99b3d8a487 (patch)
tree3543c2410b51b59f25c4fbf587e6ab0297bef5e2
parent4e2408035bed08665c027a411f052a0a0b13e036 (diff)
downloadports-602af4ba35f9b0f52caf88bd0a2d1e99b3d8a487.tar.gz
ports-602af4ba35f9b0f52caf88bd0a2d1e99b3d8a487.zip
science/py-dftbplus: New port: DFTB+: Package for performing fast atomistic simulations
-rw-r--r--science/Makefile1
-rw-r--r--science/py-dftbplus/Makefile25
-rw-r--r--science/py-dftbplus/distinfo3
-rw-r--r--science/py-dftbplus/pkg-descr7
4 files changed, 36 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile
index 3aaac77ac1e8..71dfda4a6450 100644
--- 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
new file mode 100644
index 000000000000..d6c8ea083b37
--- /dev/null
+++ 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
new file mode 100644
index 000000000000..1058ec0a8a67
--- /dev/null
+++ 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
new file mode 100644
index 000000000000..6a503b46f20d
--- /dev/null
+++ 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.