Releases: xtalopt/XtalOpt
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:
- The error message will have printed 10000 times to the log file.
- The program will print a message which indicates to us where exactly
in the code the issue is occurring. - 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.
XtalOpt r9.1
Release 9.1
Bug fixes