XtalOpt v14.3.0

This version includes:

• New "non-dominated sorting" functions for better efficiency,
• Adjustments to the vasp_uip.py interface script.

XtalOpt v14.2.1

A bug fix: issue in finding supercell expansion factors in RDF calculations, affecting skewed cells, fixed.

XtalOpt v14.2.0

This update includes:

• Option to set the minimum number of atoms per cell,
• Minor adjustment to crossover for better parent selection.

XtalOpt v14.1.0

This release includes important new options:

• Variable-composition search for elemental systems (i.e., variable-cell search),
• "Multi-cut" Crossover, useful for searches over variable compositions or diverse cell sizes,
• Import/Export GUI settings from/to CLI input file [Experimental],

and improvements:

• Crossover for fixed/multi-composition searches targets cell composition of parent with larger atom number,
• Re-scaling volume uses a pure random value within the volume limits.

XtalOpt v14.0.1

This is a quick patch to the version 14.0.0 to:

• Fix the similarity check so that structures of different compositions won't be ever marked as similar

Also, it includes:

• Updated vasp_uip.py: fixed post-opt force check and added new UIP templates: MatterSim, Orb, SevenNet
• Updated template of xtalopt.in in schemes
• Fixed .gitignore file to allow "build..." scripts

XtalOpt v14.0.0

XtalOpt 14.0.0 features:

• Variable-composition search option,
• Pareto optimization with tournament selection and scalar fitness,
• New genetic operations: permutomic, permucomp, and random supercell expansion,
• Support for using sub-system seed structures,
• A new similarity check scheme: dot product of radial distribution functions,
• New option for specifying volume limits for each element,
• Explicit support for MTP machine learning potentials as a local optimizer,
• Interface script for machine learning universal interatomic potentials,
• Option for convex hull data output in various stages of the run,

and ... various improvements and bug fixes.

The new options are available in both CLI and GUI of the code. For more information, see the XtalOpt website and its user guide.

XtalOpt v13.2.0

Updates in this version:

1- Bug fix in reading enthalpy from VASP ML output (OUTCAR)
2- Updated CONTCAR reading function for VASP compiled with HDF5
3- Added "queueRefreshInterval" to xtalopt-runtime file

XtalOpt v13.1.1

In this version:

1. The -possibly- infinite/long loop in genemptyxtal is now handled with just an occasional message to the user instead of quitting,

2. Some minor improvements are applied.

XtalOpt v13.1.0

NOTE:

BINARIES OF THIS RELEASE ARE REMOVED AS THE ATTEMPTED FIX FOR INFINITE LOOP IN THIS VERSION COULD FAIL THE RUN

USE VERSION 13.1.1 INSTEAD

---

1. The input flag "seedStructures" added for reading the seed structures in the CLI mode (takes a space-separated list of full path to seeds),

2. A Possible infinite loop in structure generation fixed.

XtalOpt v13.0.0

XtalOpt v13.0.0 featuring:

• Multi-objective global optimization for the discovery of novel functional materials,
• Support for "local queue" runs (i.e., running XtalOpt locally while submitting jobs to a queue),
• "Scaled volume" option for initiating the minimum and maximum limits of volume per FU,
• Support for VASP machine-learning OUTCAR files,
• New termination flags for the CLI runs,
• Support for a "hyphen-separated list of space group numbers" in the CLI input file,

and ... bug fixes.

More information in the README.md file (source code) and the user manual (XtalOpt website).