* Handle .gz and .bz2 files for .sdf and .xyz extensions. * Handle multi-structure XYZ files with a blank line between records.
2023.7.6
* Fixed output of number of structures written to SDF files, which was off by 1. * Cleaned up the output for the write-structure step
2023.1.30
* Reading a single structure from e.g. a .sdf file created a second system or configuration, depending on the stucture control options.
2023.1.24
* Added a custom handler for XYZ files to cope with some of the variant formats.
* Supports files with no atom count on the first line
* Supports the variant used in the Minnesota Solubility database, which has 3 header lines.
* Add capability to store properties into the database for formats such as MOPAC and SDF that can handle properties. Also can output the properties when writing the files.
* Fixed bugs if the system name or configuration name is not a string, but rather a number.
2022.10.28
* There was a bug that caused a crash when reading cif and mmcif files, and potentially some other formats. It has been fixed throughout.
* The standard error for properties were missing a commma in the property name. The comma is standard elsewhere in SEAMM so add it here: '<prop>, stderr'
2022.10.26
Hiding messages about errors Kekulizing structures, which doesn't seem to be a serious issue, and printing any other messages as warnings.