git: 3401e541d6c4 - main - science/phonopy: New port: Package for phonon calculations at harmonic and quasi-harmonic levels

[Yuri Victorovich]

The branch main has been updated by yuri:

URL: https://cgit.FreeBSD.org/ports/commit/?id=3401e541d6c4566e5549aa25c1cadbad9b9cfd25

commit 3401e541d6c4566e5549aa25c1cadbad9b9cfd25
Author:     Yuri Victorovich <yuri at FreeBSD.org>
AuthorDate: 2021-08-05 16:51:13 +0000
Commit:     Yuri Victorovich <yuri at FreeBSD.org>
CommitDate: 2021-08-05 16:51:48 +0000

    science/phonopy: New port: Package for phonon calculations at harmonic and quasi-harmonic levels
---
 science/Makefile          |  1 +
 science/phonopy/Makefile  | 23 +++++++++++++++++++++++
 science/phonopy/distinfo  |  3 +++
 science/phonopy/pkg-descr | 20 ++++++++++++++++++++
 4 files changed, 47 insertions(+)

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 at 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/