TS optimizations with xtb are now performed with pysisyphus by default instead of ORCA
The Cloud mode has been greatly improved
The online spreadsheet has been updated/fixed
Various bug fixes (see the commits for details)

Full Changelog: v2.0.0...v2.1.0

Assets 2

11 Nov 15:14

RaphaelRobidas

v2.0.0

a1ceb3a

2.0.0

CalcUS version 2.0.0

This is a major release and is incompatible with the database of CalcUS version 1.

Summary of changes

Output files are no longer stored on disk in a "results" directory. Instead, they are stored in the database. The scratch directories are still used and will contain the output files until deleted.
The different objects use a hash ID instead of the ID directly.
Accounts are uniquely identified by emails instead of usernames. The full name can be specified, but is not required.
CalcUS can be launched in cloud mode. This mode is suited to hosting on the Google Cloud Platform and using cloud computing resources. The computation time used is "billed" to user accounts. The cloud mode is in a very early stage - use at your own risk.
The types of calculations allowed and the maximal number of atoms in the input structures can now be specified, both in the cloud mode and in the default mode.
A large number of bugs have been fixed.

Thanks to @div-yam for fixing some bugs and for implementing the foundations of multi-step calculation protocols. This new feature will be enabled when stable.

Contributors

div-yam

Assets 2

10 Jul 18:06

RaphaelRobidas

v1.2.1

9ede6b6

v1.2.1

What's Changed

Added a header to indicate the name of molecule on CalculationOrder Page by @div-yam in #9
Projects are now sorted alphabetically on Projects Page by @div-yam in #10
fix:shift advance options to launch by @Dhairya3124 in #12
Project is now preselected based on previously selected project when running new calculation by @div-yam in #11