diff options
| author | Yuri Victorovich <yuri@FreeBSD.org> | 2021-08-05 07:14:15 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2021-08-05 16:51:46 +0000 |
| commit | 16c1136158631c2187f50243cd72a7d196975bf0 (patch) | |
| tree | 4435bdea32bf7f198f5233251d841151acee46b4 | |
| parent | 378616b7d7fc6683d0edb11f37872314dc8229e4 (diff) | |
| download | ports-16c1136158631c2187f50243cd72a7d196975bf0.tar.gz ports-16c1136158631c2187f50243cd72a7d196975bf0.zip | |
science/py-hiphive: New port: High-order force constants for the masses
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/py-hiphive/Makefile | 26 | ||||
| -rw-r--r-- | science/py-hiphive/distinfo | 3 | ||||
| -rw-r--r-- | science/py-hiphive/pkg-descr | 7 |
4 files changed, 37 insertions, 0 deletions
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@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/ |