git: 30c83a163571 - main - science/py-asap3: New port: Classical potentials for MD with ASE

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=30c83a16357160df2b8eaacf28d3b6ad5c965eb9

commit 30c83a16357160df2b8eaacf28d3b6ad5c965eb9
Author:     Yuri Victorovich <yuri@FreeBSD.org>
AuthorDate: 2022-06-19 09:52:15 +0000
Commit:     Yuri Victorovich <yuri@FreeBSD.org>
CommitDate: 2022-06-19 10:01:28 +0000

    science/py-asap3: New port: Classical potentials for MD with ASE
---
 science/Makefile           |  1 +
 science/py-asap3/Makefile  | 24 ++++++++++++++++++++++++
 science/py-asap3/distinfo  |  3 +++
 science/py-asap3/pkg-descr |  4 ++++
 4 files changed, 32 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index a86421412e40..fa98002f91a9 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -256,6 +256,7 @@
     SUBDIR += py-SimpleSpectral
     SUBDIR += py-abipy
     SUBDIR += py-access
+    SUBDIR += py-asap3
     SUBDIR += py-asdf
     SUBDIR += py-asdf-standard
     SUBDIR += py-asdf-transform-schemas
diff --git a/science/py-asap3/Makefile b/science/py-asap3/Makefile
new file mode 100644
index 000000000000..b8fceab9a29d
--- /dev/null
+++ b/science/py-asap3/Makefile
@@ -0,0 +1,24 @@
+PORTNAME=	asap3
+DISTVERSION=	3.12.8
+CATEGORIES=	science python # chemistry
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri@FreeBSD.org
+COMMENT=	Classical potentials for MD with ASE
+
+LICENSE=	GPLv3
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+BUILD_DEPENDS=	${PYNUMPY}
+LIB_DEPENDS=	libmpich.so:net/mpich # not sure if this is used
+RUN_DEPENDS=	${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR}
+
+USES=		localbase python:3.7+
+USE_PYTHON=	distutils concurrent autoplist pytest
+
+post-install:
+	@${STRIP_CMD} ${STAGEDIR}${PYTHONPREFIX_SITELIBDIR}/_asap.cpython-38.so
+
+.include <bsd.port.mk>
diff --git a/science/py-asap3/distinfo b/science/py-asap3/distinfo
new file mode 100644
index 000000000000..502c1464d363
--- /dev/null
+++ b/science/py-asap3/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1655628206
+SHA256 (asap3-3.12.8.tar.gz) = bc0e94fb3f6ab62b5cc9f0822ae59022e83f450af6f452d159a0e34a22372d11
+SIZE (asap3-3.12.8.tar.gz) = 851171
diff --git a/science/py-asap3/pkg-descr b/science/py-asap3/pkg-descr
new file mode 100644
index 000000000000..35c4e41c140e
--- /dev/null
+++ b/science/py-asap3/pkg-descr
@@ -0,0 +1,4 @@
+ASAP is a calculator for doing large-scale classical molecular
+dynamics within the Campos Atomic Simulation Environment (ASE).
+
+WWW: https://wiki.fysik.dtu.dk/asap