LITESOPH

Engines Interfaced with LITESOPH

GPAW (version 22.1.0 and less than 23.7.0)

Installation Instruction

Octopus (version 11.4)

Installation Instruction

NWChem (version 7.0.0 or later)

Installation Instruction

Requirements

• Python 3.7.6 or later
• Tkinter
• click
• Numpy
• Matplotlib
• Paramiko
• scp
• Rsync

Installation

$ git clone -b main https://github.com/LITESOPH/litesoph.git
$ pip install <path-to-litesoph>

Configuration

To create lsconfig file:

$ litesoph config -c

To edit lsconfig file:

$ litesoph config -e

Example lsconfig file

[path]
lsproject = <litesoph project path>
lsroot = <installation path of litesoph>

[visualization_tools]
vmd = <path to vmd || e.g. /usr/local/bin/vmd ||can be obtained using :command:`which vmd` >
vesta = <path to vesta || e.g. /usr/local/bin/vesta||can be obtained using :command:`which vesta` >

[engine]
gpaw = <path of gpaw||can be obtained using :command:`which gpaw`>
nwchem =<binary path of nwchem||can be obtained using :command:`which nwchem`>
octopus =<binary path of octopus ||can be obtained using :command:`which octopus`>


[programs]
python = <path to python||can be obtained using :command:`which python`>

[mpi]
mpirun = <path to mpirun || e.g. /usr/local/bin/mpirun ||can be obtained using :command:`which mpirun`>
gpaw_mpi = <path to mpirun through which gpaw is compiled|| e.g. /usr/local/bin/mpirun>
octopus_mpi =<path to mpirun through which octopus is compiled|| e.g. /usr/local/bin/mpirun>
nwchem_mpi =<path to mpirun through which nwchem is compiled|| e.g. /usr/local/bin/mpirun>

Usage

To start gui application, run:

$ litesoph gui