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

science/Makefile

@@ -211,6 +211,7 @@
     SUBDIR += pagmo2
     SUBDIR += paje
     SUBDIR += pcmsolver
+    SUBDIR += phonopy
     SUBDIR += plumed
     SUBDIR += pnetcdf
     SUBDIR += pulseview

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>

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

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/