git: 16c113615863 - main - science/py-hiphive: New port: High-order force constants for the masses

[Yuri Victorovich]

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=16c1136158631c2187f50243cd72a7d196975bf0

commit 16c1136158631c2187f50243cd72a7d196975bf0
Author:     Yuri Victorovich <yuri at FreeBSD.org>
AuthorDate: 2021-08-05 07:14:15 +0000
Commit:     Yuri Victorovich <yuri at FreeBSD.org>
CommitDate: 2021-08-05 16:51:46 +0000

    science/py-hiphive: New port: High-order force constants for the masses
---
 science/Makefile             |  1 +
 science/py-hiphive/Makefile  | 26 ++++++++++++++++++++++++++
 science/py-hiphive/distinfo  |  3 +++
 science/py-hiphive/pkg-descr |  7 +++++++
 4 files changed, 37 insertions(+)

diff --git a/science/Makefile b/science/Makefile
index 93c7e6994ad9..3877c60b1aae 100644
--- a/science/Makefile
+++ b/science/Makefile
@@ -250,6 +250,7 @@
     SUBDIR += py-gsd
     SUBDIR += py-h5json
     SUBDIR += py-h5py
+    SUBDIR += py-hiphive
     SUBDIR += py-inequality
     SUBDIR += py-jupyter_jsmol
     SUBDIR += py-kim-query
diff --git a/science/py-hiphive/Makefile b/science/py-hiphive/Makefile
new file mode 100644
index 000000000000..92b0b7e38204
--- /dev/null
+++ b/science/py-hiphive/Makefile
@@ -0,0 +1,26 @@
+PORTNAME=	hiphive
+DISTVERSION=	0.7.1
+CATEGORIES=	science python
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	High-order force constants for the masses
+
+LICENSE=	MIT
+
+RUN_DEPENDS=	${PYTHON_PKGNAMEPREFIX}ase>0:science/py-ase@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}numba>0:devel/py-numba@${PY_FLAVOR} \
+		${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}scipy>=1.0:science/py-scipy@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}scikit-learn>0:science/py-scikit-learn@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}spglib>0:science/py-spglib@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}sympy>=1.1:math/py-sympy@${PY_FLAVOR}
+
+USES=		python:3.6+
+USE_PYTHON=	distutils autoplist
+
+NO_ARCH=	yes
+
+.include <bsd.port.mk>
diff --git a/science/py-hiphive/distinfo b/science/py-hiphive/distinfo
new file mode 100644
index 000000000000..b2891fdeb975
--- /dev/null
+++ b/science/py-hiphive/distinfo
@@ -0,0 +1,3 @@
+TIMESTAMP = 1628138471
+SHA256 (hiphive-0.7.1.tar.gz) = 4374ebc778439475d16e4b2100f4f808066a57181cc9943fbf1e44d421fabad9
+SIZE (hiphive-0.7.1.tar.gz) = 84102
diff --git a/science/py-hiphive/pkg-descr b/science/py-hiphive/pkg-descr
new file mode 100644
index 000000000000..dae73c719f8b
--- /dev/null
+++ b/science/py-hiphive/pkg-descr
@@ -0,0 +1,7 @@
+hiPhive is a tool for efficiently extracting high-order force constants from
+atomistic simulations, most commonly density functional theory calculations.
+It has been implemented in the form of a Python library, which allows it to be
+readily integrated with many first-principles codes and analysis tools
+accessible in Python.
+
+WWW: https://hiphive.materialsmodeling.org/