Skip to content

Releases: molssi-seamm/seamm

Writing out mmcif file of the final structure for display with NGL

20 Jun 17:58
b6b02e3
Compare
Choose a tag to compare

A small change to support viewing structures in the dashboard.

Fixed small error with requirements

18 Jun 23:42
Compare
Choose a tag to compare

Causing problems in the documentation runs for other modules.

Adding support for 'special' parameters with custom widgets

12 Jun 18:43
Compare
Choose a tag to compare

Add a 'special' kind for parameters and the ability to specify custom widgets. This is used for the control properties in LAMMPS dynamics.

Support for the JobServer.

29 May 13:47
e9f0d70
Compare
Choose a tag to compare
Merge pull request #73 from molssi-seamm/feature-job-submit

Changes in support of running jobs via the JobServer.

Added plotting capabilities.

15 Apr 18:12
Compare
Choose a tag to compare

Consolidating a number of changes, but the noticeable user visible change is the addition of Plotly plots, which are currently used in LAMMPS.

Added correct SEAMM images

18 Dec 16:26
30227b8
Compare
Choose a tag to compare
Merge pull request #70 from molssi-seamm/bugfix

Fixing up images!

End of 2019

18 Dec 00:30
6aa9943
Compare
Choose a tag to compare

This release contains the fixes for the "Cancel" button problem, wherein clicking Cancel did not update the GUI.

Updated background image and names to SEAMM

14 Nov 13:51
Compare
Choose a tag to compare

The artwork was out fo date, plus there are issues running from the GUI so removed that until we can decide how to do it properly.

Handling home directory paths correctly.

04 Nov 20:00
Compare
Choose a tag to compare

For run_flowchart, there was an error if the datastore referenced the home directory as '~'

Datastore enhancements

04 Nov 00:23
7e72a58
Compare
Choose a tag to compare

This adds control when running a flowchart to

  • Specify the datastore to use
  • Give one or more projects
  • Give the job a title
    Sequential job numbers are used within a datastore to give each job a unique name. This release also adds job metadata in the file 'job_data.json' at the top level of the job directories.