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| author | Yuri Victorovich <yuri@FreeBSD.org> | 2021-08-05 16:51:13 +0000 |
|---|---|---|
| committer | Yuri Victorovich <yuri@FreeBSD.org> | 2021-08-05 16:51:48 +0000 |
| commit | 3401e541d6c4566e5549aa25c1cadbad9b9cfd25 (patch) | |
| tree | 372de067fc4cde7999d37e9764bf5e3b9c4c0f9d | |
| parent | 1c2cfb328cfefe732432b22a03f1cb03328c0691 (diff) | |
| download | ports-3401e541d6c4566e5549aa25c1cadbad9b9cfd25.tar.gz ports-3401e541d6c4566e5549aa25c1cadbad9b9cfd25.zip | |
science/phonopy: New port: Package for phonon calculations at harmonic and quasi-harmonic levels
| -rw-r--r-- | science/Makefile | 1 | ||||
| -rw-r--r-- | science/phonopy/Makefile | 23 | ||||
| -rw-r--r-- | science/phonopy/distinfo | 3 | ||||
| -rw-r--r-- | science/phonopy/pkg-descr | 20 |
4 files changed, 47 insertions, 0 deletions
diff --git a/science/Makefile b/science/Makefile index 3877c60b1aae..9c49c7e03605 100644 --- a/science/Makefile +++ b/science/Makefile @@ -211,6 +211,7 @@ SUBDIR += pagmo2 SUBDIR += paje SUBDIR += pcmsolver + SUBDIR += phonopy SUBDIR += plumed SUBDIR += pnetcdf SUBDIR += pulseview diff --git a/science/phonopy/Makefile b/science/phonopy/Makefile new file mode 100644 index 000000000000..460ffd0a2b7d --- /dev/null +++ b/science/phonopy/Makefile @@ -0,0 +1,23 @@ +PORTNAME= phonopy +DISTVERSIONPREFIX= v +DISTVERSION= 2.11.0 +CATEGORIES= science python + +MAINTAINER= yuri@FreeBSD.org +COMMENT= Package for phonon calculations at harmonic and quasi-harmonic levels + +LICENSE= BSD3CLAUSE +LICENSE_FILE= ${WRKSRC}/LICENSE + +USES= cmake +USE_LDCONFIG= yes + +USE_GITHUB= yes + +PLIST_FILES= include/phonopy.h \ + lib/libphpy.a \ + lib/libphpy.so \ + lib/libphpy.so.1 \ + lib/libphpy.so.2.11.0 + +.include <bsd.port.mk> diff --git a/science/phonopy/distinfo b/science/phonopy/distinfo new file mode 100644 index 000000000000..2e22f9be918d --- /dev/null +++ b/science/phonopy/distinfo @@ -0,0 +1,3 @@ +TIMESTAMP = 1628181893 +SHA256 (phonopy-phonopy-v2.11.0_GH0.tar.gz) = 883949efd2c4f84b4bbf47543b5adc72ef5ce0d94726b89c62d7b792b576bcef +SIZE (phonopy-phonopy-v2.11.0_GH0.tar.gz) = 6233871 diff --git a/science/phonopy/pkg-descr b/science/phonopy/pkg-descr new file mode 100644 index 000000000000..75af12838676 --- /dev/null +++ b/science/phonopy/pkg-descr @@ -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: https://phonopy.github.io/phonopy/ |