Tutorials for dfttk (https://github.com/PhasesResearchLab/dfttk)

• The simplest way to install dfttk
  • Installation
  • Trouble Shooting
• Installation of dfttk
• Configuration for DFTTK
• Get Started

#Take ACI as an example
#1. Install dfttk
module load python
pip install --user dfttk

#2. Add the following lines to ~/.bashrc
export PATH=$HOME/.local/bin:$PATH

#3. Update ~/.bashrc
source ~/.bashrc

#4. Configuration of dfttk 
# (Prepare db.json and my_launchpad.yaml [do not put them in scratch folder]
#  Run the following command at the location)
dfttk config -all -aci

1. If the code can't find vasp, please load vasp previously or provide vaspjob.pbs

   #For ACI
   module load intel
   module load impi
   module load vasp

2. Please ensure that the version of automate>0.9.4.

3. In ACI, if the following error occured,

   RuntimeError: Running cythonize failed!

   Please update cython by following command

   pip install --user --upgrade cython

For details, please ref. the following sections