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

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This commit is contained in:
Yuri Victorovich 2018-09-14 05:01:18 +00:00
parent 5118a33e89
commit b2d6eb9888
Notes: svn2git 2021-03-31 03:12:20 +00:00 
svn path=/head/; revision=479759
4 changed files with 56 additions and 0 deletions
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1
science/Makefile
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@ -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

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science/py-phonopy/Makefile Normal file
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# $FreeBSD$
PORTNAME= phonopy
DISTVERSION= 1.13.2.107
CATEGORIES= science python
MASTER_SITES= CHEESESHOP
PKGNAMEPREFIX= ${PYTHON_PKGNAMEPREFIX}
MAINTAINER= yuri@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>

3
science/py-phonopy/distinfo Normal file
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@ -0,0 +1,3 @@
TIMESTAMP = 1536899316
SHA256 (phonopy-1.13.2.107.tar.gz) = 72f06728c98b9a7ab3db2d6fa2ae5d029029fbcff4e8fcfbc29f1e2620a0f905
SIZE (phonopy-1.13.2.107.tar.gz) = 6559565

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science/py-phonopy/pkg-descr Normal file
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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/