science/chimes-calculator: New port: Chebyshev Interaction Model for Efficient Simulation

5 files changed, 62 insertions, 0 deletions

diff --git a/science/Makefile b/science/Makefile
index ba1d4a70bcf9..addc9d671521 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -48,6 +48,7 @@
     SUBDIR += chemps2
     SUBDIR += chemtool
     SUBDIR += chemtool-devel
+    SUBDIR += chimes-calculator
     SUBDIR += chrono
     SUBDIR += clhep
     SUBDIR += clipper
diff --git a/science/chimes-calculator/Makefile b/science/chimes-calculator/Makefile
new file mode 100644
index 000000000000..b637a98d97bc
--- /dev/null
+++ b/science/chimes-calculator/Makefile
@@ -0,0 +1,24 @@
+PORTNAME=	chimes-calculator
+DISTVERSIONPREFIX=	v.
+DISTVERSION=	1.0.2
+CATEGORIES=	science # chemistry
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Chebyshev Interaction Model for Efficient Simulation
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+USES=		cmake:testing fortran shebangfix python:3.7+,test
+USE_LDCONFIG=	yes
+
+USE_GITHUB=	yes
+GH_ACCOUNT=	rk-lindsey
+GH_PROJECT=	${PORTNAME:C/-/_/}
+
+SHEBANG_GLOB=	*.sh
+
+post-patch:
+	@${REINPLACE_CMD} -e 's|PYTH3=python.*|PYTH3=${PYTHON_CMD}|' ${WRKSRC}/serial_interface/tests/run_tests.sh
+
+.include <bsd.port.mk>
diff --git a/science/chimes-calculator/distinfo b/science/chimes-calculator/distinfo
new file mode 100644
index 000000000000..03cace158644
--- /dev/null
+++ b/science/chimes-calculator/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1642573773
+SHA256 (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 9795e293b8cf43e04c438a96400905479d0620a05af616abedd09f8f3a61f468
+SIZE (rk-lindsey-chimes_calculator-v.1.0.2_GH0.tar.gz) = 1187996
diff --git a/science/chimes-calculator/pkg-descr b/science/chimes-calculator/pkg-descr
new file mode 100644
index 000000000000..4ad922df6f39
--- /dev/null
+++ b/science/chimes-calculator/pkg-descr
@@ -0,0 +1,19 @@
+The Chebyshev Interaction Model for Efficient Simulation (ChIMES) is
+a machine-learned interatomic potential that can target chemical
+reactivity. ChIMES models are able to approach quantum-accuracy
+through a systematically improvable explicitly many-bodied basis
+comprised of linear combinations of Chebyshev polynomials. ChIMES has
+successfully been applied to a number of condensed phase systems,
+including water under ambient and extreme conditions, molten carbon,
+and liquid carbon monoxide under planetary interior conditions. ChIMES
+can also be used as a many-body repulsive energy for the density
+functional based tight binding (DFTB) method.
+
+The ChIMES calculator comprises a flexible tool set for evaluating
+ChIMES interactions (e.g. in simulations, single point calculations,
+etc). Users have the option of directly embedding the ChIMES
+calculator within their codes, or evaluating interactions through the
+beginner-friendly serial interface, each of which have Python, C++, C,
+and FORTRAN API's.
+
+WWW: https://github.com/rk-lindsey/chimes_calculator
diff --git a/science/chimes-calculator/pkg-plist b/science/chimes-calculator/pkg-plist
new file mode 100644
index 000000000000..e522adb6d982
--- /dev/null
+++ b/science/chimes-calculator/pkg-plist
@@ -0,0 +1,15 @@
+bin/chimescalc
+include/chimescalc/chimesFF.h
+include/chimescalc/chimescalc_C.h
+include/chimescalc/chimescalc_serial_C.h
+include/chimescalc/modfiles/chimescalc.mod
+include/chimescalc/modfiles/chimescalc_serial.mod
+include/chimescalc/modfiles/chimescalc_serial08.mod
+include/chimescalc/serial_chimes_interface.h
+lib/cmake/chimescalc/chimescalc-config-version.cmake
+lib/cmake/chimescalc/chimescalc-config.cmake
+lib/cmake/chimescalc/chimescalc-targets-%%CMAKE_BUILD_TYPE%%.cmake
+lib/cmake/chimescalc/chimescalc-targets.cmake
+lib/libchimescalc.so
+lib/libchimescalc_dl.so
+lib/libchimescalc_fortran.so