updates

Digichem Release: 8.1.1

Dr. Oliver S. Lee — Mon, 19 Oct 2026 11:02:04 GMT

Dr. Oliver S. Lee — Mon, 19 Oct 2026 09:21:40 GMT

The SOS and SCS variants of the double hybrid wPBEPP86 functionals have been added to the method library
The time-consuming density cube file can now be disabled in xTB calculations
Upgraded bundled xTB program to 6.7.1
Added new server endpoints for retrieving methods by class name
Methods returned from the server now include their index where applicable
Added support for the outcore (-rw) version of std2

Fixed out of memory errors in xTB and similar programs that use large amount of stack memory (ulimit)
Fixed xTB calculations crashing if the topo file is absent for some reason
Fixed a bug when exclusively using basis set exchange basis sets and no ECPs are available

Dr. Oliver S. Lee — Tue, 29 Sep 2026 08:08:06 GMT

Dr. Oliver S. Lee — Tue, 29 Sep 2026 08:06:15 GMT

Added automatic app updates
Added new Dashboard page to better show server usage at a glance
Added new molecular sketcher (Ketcher: https://github.com/epam/ketcher) to submit page to allow drawing structures directly in the app
Added new splash-screen and user login management for access to protected servers (notably, Digicloud)
Overhauled server connection management to greatly improve reliability (particularly with servers behind SSH tunnels) and efficiency
Improved efficiency of local DB searching
The front-end is now able to query servers for more advanced status information, including available and consumed billing info, server queue status, and filespace consumption
Added support for V1 server endpoints
Added ability to disable auto-updates (and to freeze server version)

Fixed slow job update on first launch
Fixed minor race conditions in polling logic that could result in multiple requests hitting the server simultaneously
Fixed result database failing to sync on first start up
Fixed some bugs in the result viewer
Fixed wrong timezone being used on job screen
Fixed downloads in the download page sometimes not being sorted by time
Fixed missing molecule name on newly loaded structures
Added better detection for when an SSH connection drops
Fixed renderer crash if no servers are available
Added fix for proprietary VPNs that inject custom CA certificates into the cert chain
Fixed splash-screen not accepting enter/tab keys and similar accessibility features for navigation
Fixed backend deployment errors when bash is not the default shell
Various updates to icons