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authorYuri Victorovich <yuri@FreeBSD.org>2022-12-08 11:04:58 +0000
committerYuri Victorovich <yuri@FreeBSD.org>2022-12-08 11:11:24 +0000
commit4924d81ff4ceacbe57ee0933802f7ca1ceac4e12 (patch)
treecaf7cbac9b9c67379a3d3611dd16e96cb0a736b3
parente41256b1f3c9eaff8ece572f1b93e55540cc04ec (diff)
downloadports-4924d81ff4ceacbe57ee0933802f7ca1ceac4e12.tar.gz
ports-4924d81ff4ceacbe57ee0933802f7ca1ceac4e12.zip
science/dftd3: New port: S. Grimme's dispersion correction for DFT, Hartree-Fock methods
-rw-r--r--science/Makefile1
-rw-r--r--science/dftd3/Makefile21
-rw-r--r--science/dftd3/distinfo3
-rw-r--r--science/dftd3/pkg-descr2
4 files changed, 27 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile
index f10f20e71e31..7e79d121dffb 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -72,6 +72,7 @@
SUBDIR += dd_package
SUBDIR += devisor
SUBDIR += dftbplus
+ SUBDIR += dftd3
SUBDIR += dftd4
SUBDIR += dimod
SUBDIR += dirac
diff --git a/science/dftd3/Makefile b/science/dftd3/Makefile
new file mode 100644
index 000000000000..5506e1290457
--- /dev/null
+++ b/science/dftd3/Makefile
@@ -0,0 +1,21 @@
+PORTNAME= dftd3
+DISTVERSIONPREFIX= v
+DISTVERSION= 3.2.0-3
+DISTVERSIONSUFFIX= -g8e5463e
+CATEGORIES= science # quantum-chemistry
+
+MAINTAINER= yuri@FreeBSD.org
+COMMENT= S. Grimme's dispersion correction for DFT, Hartree-Fock methods
+WWW= https://www.chemie.uni-bonn.de/pctc/mulliken-center/software/dft-d3
+
+LICENSE= GPLv1+
+LICENSE_FILE= ${WRKSRC}/LICENSE
+
+USES= cmake fortran
+
+USE_GITHUB= yes
+GH_ACCOUNT= loriab
+
+PLIST_FILES= bin/dftd3
+
+.include <bsd.port.mk>
diff --git a/science/dftd3/distinfo b/science/dftd3/distinfo
new file mode 100644
index 000000000000..613f44bbcf9c
--- /dev/null
+++ b/science/dftd3/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1670495434
+SHA256 (loriab-dftd3-v3.2.0-3-g8e5463e_GH0.tar.gz) = 9a8ae1cf19efb20dd0ac0be59661dd37a8a45b42bf804490341ab051c0525405
+SIZE (loriab-dftd3-v3.2.0-3-g8e5463e_GH0.tar.gz) = 560751
diff --git a/science/dftd3/pkg-descr b/science/dftd3/pkg-descr
new file mode 100644
index 000000000000..428ed7f0ff8a
--- /dev/null
+++ b/science/dftd3/pkg-descr
@@ -0,0 +1,2 @@
+S. Grimme's dispersion correction for DFT, Hartree-Fock, and semi-empirical
+quantum chemical methods.