git: 861dc058cbf2 - main - science/q: New port: Molecular Dynamics (MD) tools

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=861dc058cbf22c8ed2bd0b69bb8492428b6566ad

commit 861dc058cbf22c8ed2bd0b69bb8492428b6566ad
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-05-24 01:53:47 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-05-24 01:54:08 +0000

    science/q: New port: Molecular Dynamics (MD) tools
---
 science/Makefile    |  1 +
 science/q/Makefile  | 35 +++++++++++++++++++++++++++++++++++
 science/q/distinfo  |  3 +++
 science/q/pkg-descr |  8 ++++++++
 4 files changed, 47 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index dac52660806c..4d7200d9d13b 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -345,6 +345,7 @@
     SUBDIR += py-veusz
     SUBDIR += pybrain
     SUBDIR += pynn
+    SUBDIR += q
     SUBDIR += qbox
     SUBDIR += qcl
     SUBDIR += qiskit-aer
diff --git a/science/q/Makefile b/science/q/Makefile
new file mode 100644
index 000000000000..587e3c03ed98
--- /dev/null
+++ b/science/q/Makefile
@@ -0,0 +1,35 @@
+PORTNAME=	q
+DISTVERSIONPREFIX=	v
+DISTVERSION=	6.0
+CATEGORIES=	science
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Molecular Dynamics (MD) tools
+
+LICENSE=	GPLv2+
+LICENSE_FILE=	${WRKSRC}/../LICENSE
+
+USES=		fortran gmake
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	qusers
+GH_PROJECT=	Q6
+
+MAKEFILE=	makefile
+
+WRKSRC_SUBDIR=	src
+
+BINARY_ALIAS=	make=${GMAKE} gfortran=gfortran${GCC_DEFAULT}
+
+MAKE_JOBS_UNSAFE=	yes
+
+EXECUTABLES=	Qcalc6 Qdum6 Qdyn6 Qfep6 Qpi6 Qprep6
+
+PLIST_FILES=	${EXECUTABLES:C/(.*)/bin\/\1/}
+
+do-install:
+.for e in ${EXECUTABLES}
+	${INSTALL_PROGRAM} ${WRKSRC}/../bin/${e} ${STAGEDIR}${PREFIX}/bin
+.endfor
+
+.include <bsd.port.mk>
diff --git a/science/q/distinfo b/science/q/distinfo
new file mode 100644
index 000000000000..d50fb314c2ac
--- /dev/null
+++ b/science/q/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1653355287
+SHA256 (qusers-Q6-v6.0_GH0.tar.gz) = 7d83af06484eb85583620d0791bca7c14e7e34bf380ee1ce27ec7eeab6a01245
+SIZE (qusers-Q6-v6.0_GH0.tar.gz) = 10608832
diff --git a/science/q/pkg-descr b/science/q/pkg-descr
new file mode 100644
index 000000000000..0f832a3222cd
--- /dev/null
+++ b/science/q/pkg-descr
@@ -0,0 +1,8 @@
+Q is a set of Molecular Dynamics (MD) tools tailored to the following
+specific kinds of free energy calculations:
+1. Free Energy Perturbation (FEP)
+2. Empirical Valence Bond (EVB)
+3. Linear Interaction Energies (LIE)
+4. Quantum Classical Path (QCP)
+
+WWW: https://github.com/qusers/Q6