dynaphopy module

Project description

DynaPhoPy

Software to calculate crystal microscopic anharmonic properties from molecular dynamics (MD) using the normal-mode-decomposition technique. These properties include the phonon frequency shifts and linewidths, as well as the renormalized force constanst and thermal properties by using quasiparticle theory. This code includes interfaces for MD outputs from VASP and LAMMPS. PHONOPY code is used to obtain harmonic phonon modes.

Online manual: http://abelcarreras.github.io/DynaPhoPy/

Installation instructions

Requirements

Python 2.7.x/3.5 or higher
Phonopy 2.0 or higher (https://phonopy.github.io/phonopy)
Matplotlib
Scipy
h5py
pyYAML
(optional) pyFFTW (http://www.fftw.org/)
(optional) cuda_functions (https://github.com/abelcarreras/cuda_functions)

2a. Install from pypi repository

pip install dynaphopy --user

2b. Install from source (requires c compiler)

Install requirements from requirements.txt:

pip install -r requirements.txt --user

Run setup.py to install dynaphopy

python setup.py install --user

Executing this software

Command line method

execute dynaphopy -h for detailed description of available options
```
dynaphopy input_file MD_file [Options]
```

Interactive mode

Use -i option from command line method and follow the instructions
```
dynaphopy input_file MD_file -i
```

Scripting method (as a module)

Dynaphopy can be imported as a python module
In examples/api_scripts directory an example script is available (script_silicon.py)
The comments in the script makes it (hopefully) self explained.

Input files for several materials can be found in the same example/inputs directory. More information in the online manual at: http://abelcarreras.github.io/DynaPhoPy

Contact info

Abel Carreras
abelcarreras83@gmail.com

Donostia International Physics Center (DIPC)
Donostia-San Sebastian (Spain)

Project details

Release history Release notifications | RSS feed

This version

1.17.16

Jul 23, 2024

1.17.15

Apr 3, 2023

1.17.14

Dec 22, 2022

1.17.13

May 18, 2022

1.17.12

Apr 29, 2022

1.17.11

Oct 25, 2021

1.17.10

Sep 8, 2021

1.17.9

Aug 4, 2021

1.17.8

May 6, 2021

1.17.7

Feb 1, 2021

1.17.6

Nov 27, 2020

1.17.5

Sep 21, 2020

1.17.4

Sep 21, 2020

1.17.3

Sep 18, 2020

1.17.2

Aug 15, 2020

1.17.1

Aug 12, 2020

1.17.0

Jul 11, 2020

1.16.8

Jan 30, 2020

1.16.6

Sep 17, 2019

1.16.5

Jun 20, 2019

1.16.4

Jun 24, 2018

1.16.3

Mar 4, 2018

1.16.2

Mar 4, 2018

1.16.1

Mar 1, 2018

1.16

Mar 1, 2018

1.15.3

Sep 12, 2017

1.15.2

Sep 5, 2017

1.15.1

Aug 8, 2017

1.15

Jul 12, 2017

1.14.6

Mar 10, 2017

1.14.5

Mar 6, 2017

1.14.4

Jan 4, 2017

1.14.3.3

Dec 20, 2016

1.14.3.2

Dec 20, 2016

1.14.3.1

Dec 14, 2016

1.14.3

Dec 13, 2016

1.13

Nov 30, 2016

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dynaphopy 1.17.16

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