svn commit: r479759 - in head/science: . py-phonopy

[Yuri Victorovich]

Author: yuri
Date: Fri Sep 14 05:01:18 2018
New Revision: 479759
URL: https://svnweb.freebsd.org/changeset/ports/479759

Log:
  New port: science/py-phonopy: Package for phonon calculations at harmonic and quasi-harmonic levels

Added:
  head/science/py-phonopy/
  head/science/py-phonopy/Makefile   (contents, props changed)
  head/science/py-phonopy/distinfo   (contents, props changed)
  head/science/py-phonopy/pkg-descr   (contents, props changed)
Modified:
  head/science/Makefile

Modified: head/science/Makefile
==============================================================================
--- head/science/Makefile	Fri Sep 14 03:49:54 2018	(r479758)
+++ head/science/Makefile	Fri Sep 14 05:01:18 2018	(r479759)
@@ -214,6 +214,7 @@
     SUBDIR += py-obspy
     SUBDIR += py-openpiv
     SUBDIR += py-paida
+    SUBDIR += py-phonopy
     SUBDIR += py-pupynere
     SUBDIR += py-pyaixi
     SUBDIR += py-pydicom

Added: head/science/py-phonopy/Makefile
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-phonopy/Makefile	Fri Sep 14 05:01:18 2018	(r479759)
@@ -0,0 +1,32 @@
+# $FreeBSD$
+
+PORTNAME=	phonopy
+DISTVERSION=	1.13.2.107
+CATEGORIES=	science python
+MASTER_SITES=	CHEESESHOP
+PKGNAMEPREFIX=	${PYTHON_PKGNAMEPREFIX}
+
+MAINTAINER=	yuri at FreeBSD.org
+COMMENT=	Package for phonon calculations at harmonic and quasi-harmonic levels
+
+LICENSE=	BSD3CLAUSE
+LICENSE_FILE=	${WRKSRC}/LICENSE
+
+BUILD_DEPENDS=	${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
+RUN_DEPENDS=	${PYNUMPY} \
+		${PYTHON_PKGNAMEPREFIX}h5py>0:science/py-h5py@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}matplotlib>0:math/py-matplotlib@${PY_FLAVOR} \
+		${PYTHON_PKGNAMEPREFIX}yaml>0:devel/py-yaml@${PY_FLAVOR}
+TEST_DEPENDS=	${PYTHON_PKGNAMEPREFIX}nose>=0:devel/py-nose@${PY_FLAVOR}
+
+USES=		python
+USE_PYTHON=	distutils cython autoplist
+
+do-test: # Tests fail: https://github.com/atztogo/phonopy/issues/80
+	@cd ${WRKSRC} && \
+		${SETENV} ${MAKE_ENV} nosetests-${PYTHON_VER}
+
+.include <bsd.port.mk>

Added: head/science/py-phonopy/distinfo
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-phonopy/distinfo	Fri Sep 14 05:01:18 2018	(r479759)
@@ -0,0 +1,3 @@
+TIMESTAMP = 1536899316
+SHA256 (phonopy-1.13.2.107.tar.gz) = 72f06728c98b9a7ab3db2d6fa2ae5d029029fbcff4e8fcfbc29f1e2620a0f905
+SIZE (phonopy-1.13.2.107.tar.gz) = 6559565

Added: head/science/py-phonopy/pkg-descr
==============================================================================
--- /dev/null	00:00:00 1970	(empty, because file is newly added)
+++ head/science/py-phonopy/pkg-descr	Fri Sep 14 05:01:18 2018	(r479759)
@@ -0,0 +1,20 @@
+Phonopy is an open source package for phonon calculations at harmonic and
+quasi-harmonic levels.
+
+The following features of phonopy are highlighted:
+* Phonon band structure, phonon DOS and partial-DOS
+* Phonon thermal properties: Free energy, heat capacity (Cv), and entropy
+* Phonon group velocity
+* Thermal ellipsoids / Mean square displacements
+* Irreducible representations of normal modes
+* Dynamic structure factor for INS and IXS
+* Non-analytical-term correction: LO-TO splitting (Born effective charges and
+  dielectric constant are required.)
+* Mode Gruneisen parameters
+* Quasi-harmonic approximation: Thermal expansion, heat capacity at constant
+  pressure (Cp),
+* Interfaces to calculators: VASP, VASP DFPT, ABINIT, Quantu ESPRESSO, SIESTA,
+  Elk, FHI-aims, WIEN2k, CRYSTAL
+* Python APIs
+
+WWW: http://atztogo.github.io/phonopy/