Bugfix: Issue with reading XYZ files

• If the XYZ file had the charge and spin multiplicity encoded in the comment line, and the spin multiplicity came before the charge, the spin multiplicity was not correctly set. This fixes that issue.

Enhancements to SDF and XYZ files

• Added more keywords to the header of XYZ files to allow for more flexibility in reading them. Specifically 'title', 'model', and 'name', which can be used to name the system and/or configuration.
• When reading SDF files, 'keep current name' will use the encoded system name in SDF files written by SEAMM, if it exists.
• Fixed minor issue writing SDF files where the 'configurations' widget was displayed when writing the current configuration. The widget is now correctly hidden.

Bugfix: Issue with reusing systems matching SDF files.

• The logic was faulty, so if the first structure in an SDF file was a configuration of an existing system, it was not added to the system correctly.

Minor update due to changes in molsystem

• The molsystem was updated to improve the handling of properties. This required changes in this module to match the new molsystem.

Added chemical formula as option for system/configuration names

Merge pull request #57 from molssi-seamm/dev

Added chemical formula as option for system/configuration names

Bugfix: Issues with the names of properties

• Fixed syntax of the properties pulled out from MOPAC encoded parameterization inputs.

Bugfix: MOPAC files with references in comments

• Fixed a bug that caused a crash when reading MOPAC files with references in the comments.
• Updated the MOPAC reader to the new approach for running MOPAC in the cases that it is needed: Z-matrices and mixed inputs that OpenBabel can't handle.

Enhancements to directory handling

• Changed the handling of paths to make them relative to the directory that the step is running in. In a loop, for instance, files are relative to the iteration directory.
• When reading files, allow the syntax 'job:///...' to read files from another job. If the job number is omitted, so the prefix is 'job:///...', the top directory of the current job is used.

Added new names for systems and configurations

• Made the naming of systems and configurations consistent with the standard parameters for them in the GUI.
• Removed all "from file" options, replacing them with "title", which means the title from the file, if it exists, or the filename if it doesn't.

Bugfix: Crash due to multiple slashes in titles in SDF files

Merge pull request #51 from molssi-seamm/dev

Fixed crash due to multiple slashes in titles.