v1.1.3

This fixes some bugs that were preventing the FVI / TIFF utils from working correctly, esp for large systems.

This release introduces include/vacuumms/limits.h which defines the size of data structures used in the codes, expanding how many molecules can be registered in mirror boxes.

Larger systems also exposed an overflow bug from multiplying ints without promoting to long, which manifested in the integer product of 4 x 1024 x 1024 x 1024 returning a value of zero when allocating memory for producing TIFFs.

generating FVI files at 1024 resolution from configs as large as 64k molecules is now supported, but there is a caveat for generating tiffs, as there is a file size limit of 4GB, and the workaround is to shorten the leading (x) dimension from 1024 down to 1000 to stop reading the final records and allow space in the TIFF file for the metadata.

VACUUMMS 1.1.2

VACUUMMS 1.1.2 Release notes

This release adds needed support for MacOS / clang. This involved removal of some redundant symbols and objects that were causing failures for newer compilers. Builds were tested with Intel/2021.4.0, apple-clang, and gcc/12.1.0 compilers.

This release also introduces an example analysis using a simulated polystyrene configuration.

Initial release

Contains CMake build system and tested builds of a handful of useful utilities.