A collection of scripts and utilities.

=====================
 vasp_uip.py
=====================

   Python wrapper to perform structure relaxation with VASP I/O format
     using universal interatomic potentials (UIPs): MACE and CHGNet.
   The script requires an installation of the ASE and MACE/CHGNet
     that is properly loaded (e.g., a conda or penv).

   Example usage:

      source ~/penv/bin/activate && python3 vasp_uip.py -n 10

   See the input options:

      vasp_uip.py -h

   Note:
   0) Running the script with "-h" will give all input flags
      and their usage.
   1) Basically, this script needs a VASP format structure file
      (e.g., POSCAR); and with access to MACE/CHGNet produces
      the pair of OUTCAR/CONTCAR, again with VASP format.
      The OUTCAR is a minimal file, mostly set to contain necessary
      information for XtalOpt input.
   2) It can perform a variety of stuff: single-point calculation,
      structure relaxation (with various ISIF-type settings), etc.
   3) With a line such as above example usage, one can use this script
      as the local optimizer for XtalOpt search in either local or
      queue runs.
   4) A default path for MACE model is set in the script; instead of
      entering the model path in every run, one can modify it to desired
      model path.
   5) The MACE/CHGNet support is quite arbitrary; with a basic knowledge
      of Python one can simply add any desired UIP platform to the script
      by loading the relevant modules/models after the line containing:
        "# ======== Load UIP modules and set the calculator"
      in the script, and similar to those already added.
   6) This script is tested with MACE v0.3.10 and CHGNet v0.3.8
      and follows their syntax for loading custom model files (MACE)
      and version based models (CHGNet).


=====================
 ancestry.sh
=====================

   Print the ancestry of a structure in the XtalOpt run.
   Example usage:

   ancestry.sh 3x15 localDir

   where "localDir" is path to the local working directory of the run.
   If the "localDir" is not given, script will try to find it from
     the "xtalopt.in" file, and if that file is not present it will
     try the "local/" folder.


=====================
 genealogy.sh
=====================

   Print the genealogy of a structure in the XtalOpt run.
   Example usage:

   genealogy.sh 3x15 localDir

   where "localDir" is path to the local working directory of the run.
   If the "localDir" is not given, script will try to find it from
     the "xtalopt.in" file, and if that file is not present it will
     try the "local/" folder.


=====================
 build_xtalopt_...
=====================

   Build XtalOpt on various platforms (given required dependencies
     already installed); in "xtalopt-source"/build


=====================
 gulp2pos.sh
=====================

   For an output file generated by "gulp" local optimization, extract
     and output the first and last structures with VASP format as
     POSCAR and CONTCAR.


=====================
 cfg2vasp.sh
=====================

   For a CFG format file produced by MTP run, produce the corresponding
     VASP format POSCAR; and an OUTCAR file if the CFG contains energy.