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).

XtalOpt r12.3

This is an attempt to stop a bug that is occurring very rarely, but when
it does occur, it prints to a log file non-stop until the disk runs out
of memory. This is very bad on shared disk space.

What will happen now, in theory, is, that when a crystal fails to generate
10000 times in a row:

1. The error message will have printed 10000 times to the log file.
2. The program will print a message which indicates to us where exactly
   in the code the issue is occurring.
3. The program will crash.

That's my guess as to what will happen. We will see what actually happens
next.

It seems this bug occurs mostly in CLI mode.

Signed-off-by: Patrick Avery patrick.avery@kitware.com

XtalOpt r12.2

For CLI mode, use zero-based indexing

It appears that zero-based indexing should be used here. It was
perhaps one-based indexing before. Hopefully, this will fix the
issues we have been facing.

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>

XtalOpt r12.1

Bump version numbers to 12.1

Signed-off-by: Patrick Avery <patrick.avery@kitware.com>

XtalOpt r12.0

Readme: updated included source files section

XtalOpt r11.0

Merge branch 'r11' of https://github.com/xtalopt/xtalopt into r11

XtalOpt r10.0

Release 10.0

• Implementation of RandSpg, an algorithm that generates random crystals with specific spacegroups. This algorithm can optionally be used to create symmetric structures in the initial random generation.

• Inclusion of variable forumla units within XtalOpt enables the search for cells with multiple numbers of formula units within a single run.

• A molecular-unit generator permits users to create single-center molecules in the unit cell during the initial generation step.

NVA - XtalOpt r10.0