- GPAW (version 20.1.0 or later)
- Installation Instruction
- Octopus (version 11.4)
- Installation Instruction
- NWChem (version 7.0.0 or later)
- Installation Instruction
- Python 3.7.6 or later
- Tkinter
- click
- Numpy
- Matplotlib
- Paramiko
- scp
- Rsync
$ git clone -b main https://github.com/LITESOPH/litesoph.git
$ pip install <path-to-litesoph>- To create lsconfig file:
$ litesoph config -c- To edit lsconfig file:
$ litesoph config -e
[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>To start gui application, run:
$ litesoph gui