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https://github.com/ttadano/alamode

Ab initio simulator for thermal transport and lattice anharmonicity

https://github.com/ttadano/alamode

Science Score: 26.0%

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    Scientific vocabulary similarity
    Low similarity (15.7%) to scientific vocabulary

Keywords

alamode phonon simulation
Last synced: 9 months ago · JSON representation

Repository

Ab initio simulator for thermal transport and lattice anharmonicity

Basic Info
Statistics
  • Stars: 173
  • Watchers: 11
  • Forks: 56
  • Open Issues: 10
  • Releases: 12
Topics
alamode phonon simulation
Created almost 12 years ago · Last pushed 10 months ago
Metadata Files
Readme Changelog License

README.md

ALAMODE

License Doc status

Version 1.5.0

alt ALAMODE

Introduction

ALAMODE is a scientific software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles.

Features

General

  • Extraction of harmonic and anharmonic force constants based on the supercell approach
  • Applicable to any crystal structures and low-dimensional systems
  • Interface to VASP, Quantum-ESPRESSO, OpenMX, xTAPP, and LAMMPS codes
  • Parallelization with MPI+OpenMP

Harmonic properties

  • Phonon dispersion
  • Phonon DOS, atom-projected phonon DOS
  • Two-phonon DOS
  • Vibrational thermodynamic functions (heat capacity, entropy, free energy)
  • Mean-square displacement
  • Animation and visualization of phonon modes (requires VMD or XCrysDen)
  • 3-phonon scattering phase space
  • Phonon-isotope scattering rate
  • Participation ratio for analyzing the localization of phonon modes

Anharmonic properties

  • Gruneisen parameter via cubic force constants
  • Lattice thermal conductivity by BTE-RTA
  • Cumulative thermal conductivity
  • Coherent component of lattice thermal conductivity
  • Phonon linewidth due to 3-phonon interactions
  • Phonon frequency shift due to 3- and 4-phonon interactions
  • Temperature-dependent effective potential method
  • Self-consistent phonon calculation

Prerequisite

  • C++ compiler
  • LAPACK library
  • MPI library
  • Boost C++ library
  • FFT library
  • Eigen3 library
  • spglib

Download

You can download the latest and previous versions of ALAMODE at http://sourceforge.net/projects/alamode .

You can also clone the repository as

$ git clone http://github.com/ttadano/alamode.git

If you download the GitHub version, please use the 'master' branch.

Install

The directories alm/, anphon/, and tools/ contain separate Makefiles. Please modify the Makefiles appropriately by changing variables such as CXX, CXXFLAGS, or MPICXX. Then, issuing the "make" command creates the binary for each program.

As of version 1.2.0, we also support a build by CMake. This option is recommended for all users. Please see the documentation page for more details.

Documentation

For more details about ALAMODE including the tutorial, input parameters, and output files, please visit the following webpage.

http://alamode.readthedocs.io

License

Copyright (c) 2014–2022 Terumasa Tadano This software is released under the MIT license. For license rights and limitations, see LICENSE.txt file.

Author

Terumasa Tadano (National Institute for Materials Science, Japan)

Contributors

  • Ryota Masuki (Univ. Tokyo)
  • Tatsuro Nishimoto (Univ. Tokyo)
  • Yusuke Oba (Univ. Tokyo)
  • Yuto Tanaka (Kanazawa Univ.)
  • Atsushi Togo (Kyoto Univ.)

Owner

  • Name: Terumasa TADANO
  • Login: ttadano
  • Kind: user
  • Location: Tsukuba, Japan
  • Company: National Institute for Materials Science

GitHub Events

Total
  • Issues event: 4
  • Watch event: 32
  • Issue comment event: 4
  • Push event: 75
  • Pull request review event: 2
  • Pull request review comment event: 1
  • Pull request event: 4
  • Fork event: 3
Last Year
  • Issues event: 4
  • Watch event: 32
  • Issue comment event: 4
  • Push event: 75
  • Pull request review event: 2
  • Pull request review comment event: 1
  • Pull request event: 4
  • Fork event: 3

Committers

Last synced: about 3 years ago

All Time
  • Total Commits: 1,416
  • Total Committers: 6
  • Avg Commits per committer: 236.0
  • Development Distribution Score (DDS): 0.111
Past Year
  • Commits: 150
  • Committers: 3
  • Avg Commits per committer: 50.0
  • Development Distribution Score (DDS): 0.447
Top Committers
Name Email Commits
Terumasa Tadano t****o@g****m 1,259
Ryota MASUKI r****i@g****m 128
Terumasa Tadano t****o@r****) 19
Yuto Tanaka t****0@g****m 7
Hiori Kino k****i@n****p 2
Terumasa Tadano t****o@t****l 1
Committer Domains (Top 20 + Academic)
nims.go.jp: 1 rcfront.(none): 1

Issues and Pull Requests

Last synced: 10 months ago

All Time
  • Total issues: 41
  • Total pull requests: 8
  • Average time to close issues: about 2 months
  • Average time to close pull requests: 26 days
  • Total issue authors: 25
  • Total pull request authors: 5
  • Average comments per issue: 1.93
  • Average comments per pull request: 0.5
  • Merged pull requests: 7
  • Bot issues: 0
  • Bot pull requests: 0
Past Year
  • Issues: 0
  • Pull requests: 0
  • Average time to close issues: N/A
  • Average time to close pull requests: N/A
  • Issue authors: 0
  • Pull request authors: 0
  • Average comments per issue: 0
  • Average comments per pull request: 0
  • Merged pull requests: 0
  • Bot issues: 0
  • Bot pull requests: 0
View more stats
Top Authors
Issue Authors
  • nim-hrkn (7)
  • ttadano (6)
  • ybC007 (4)
  • m-a-saleh (3)
  • tawe141 (3)
  • zhibingao (2)
  • whzhangg (2)
  • liudadie12138 (2)
  • jochym (2)
  • utf (1)
  • mestha01 (1)
  • Herb022 (1)
  • Guancred (1)
  • ksauni (1)
  • shamanX86 (1)
Pull Request Authors
  • r-masuki (4)
  • nim-hrkn (3)
  • ttadano (2)
  • RyomaAsai (1)
  • TnakaTnakaTnaka (1)
  • whzhangg (1)
Top Labels
Issue Labels
enhancement (4)
Pull Request Labels

Packages

  • Total packages: 1
  • Total downloads: unknown
  • Total dependent packages: 0
  • Total dependent repositories: 0
  • Total versions: 5
conda-forge.org: alamode

ALAMODE is a scientific software designed for analyzing lattice anharmonicity and lattice thermal conductivity of solids. By using an external DFT package such as VASP and Quantum ESPRESSO, you can extract harmonic and anharmonic force constants straightforwardly with ALAMODE. Using the calculated anharmonic force constants, you can also estimate lattice thermal conductivity, phonon linewidth, and other anharmonic phonon properties from first principles.

  • Versions: 5
  • Dependent Packages: 0
  • Dependent Repositories: 0
Rankings
Forks count: 23.1%
Stargazers count: 29.9%
Dependent repos count: 34.0%
Average: 34.6%
Dependent packages count: 51.2%
Last synced: 9 months ago

Dependencies

docs/requirements.txt pypi
  • sphinx ==7.1.2
  • sphinx-rtd-theme ==1.3.0rc1