Bugfix: error in number of cores.

• Fixed an error if options for number of cores were strings, not numbers.

Bugfix and improvements for parallel runs

• There was an issue saving the pressure and volume as properties due to a mismatch in the names used. This has been corrected.
• Improved how the code determines the number of processors to use for parallel runs, giving salience to the number of atoms in the system, but limiting to the LAMMPS and global limits on numbers of cores as well as the hardware available.

Bugfix and improvements

• Bugfix: Fixed issue with the initial seamm.ini file, created if it is missing from the installation.
• Added the ability to set the number of points in the trajectories rather than the sampling rate.
• Added diagnostic information and timings to available results.

Minor internal change for GUI

• Switched to new functionality in the SEAMM widgets to simplify the layout of the trajectories panel.

Improved handling of trajectories and results

• Improved control over the trajectories of positions, velocities, etc. to allow the user to give the number of points in the trajectory rather than the time interval of samples
• Added volume of the cell to properties, and the cell lengths, density, and volume for NVE and NVT, where those parameters don't vary but are nonetheless useful in subsequent analysis.

Internal release to fix issues with Docker build.

Merge pull request #55 from molssi-seamm/dev

Fixed Docker build.

Added energy and forces to properties

• Added ability to get the energy and forces from single point calculations to support e.g. energy scans.
• Fixed issue with assigning atoms types if they have not been assigned but are None
• Updated for change in the order of units in the new version of pint
• Improved analysis based on the output file.

Corrected issue with e.g. heat flux calculations

• Corrected an issue running LAMMPS via Python, introduced in the new scheme for executing. It ignored parallelism.

Switched to new installation scheme

• Fully support ~/SEAMM/lammps.ini
• Updated to new installer
• Support for Conda and Docker installation.

Added ability to run in containers.

Updated to the new infrastructure that supports running in containers.