Hi there,
Now that the dust is settling on the launch of Materials Studio 5.0, I just wanted to make a quick post about some of the new MaterialsScript API that is available.
Modules:
Amorphous Cell - new Amorphous Cell is now available through the MaterialsScript API with Construction, Packing, and ConfinedLayer tasks.
CASTEP - All CASTEP UI functionality available through APi with tasks for Energy, Dynamics, GeometryOptimization, ElasticConstants, TSSearch, and Files. Note that, as with DMol3, most properties are available from the Energy task.
Mesocite - Existing tasks for Dynamics etc have been extended to include DPD.
Other Enhancements:
Documents can be renamed and deleted:
\$doc->Delete;
\$doc->Name = "My New Name";
New API allows for trajectory manipulation, including creation, append, and insertion.
my \$newTrj = Documents->New("MyNewTrajectory.xtd");
All manipulation works on the trajectory filter (\$xtdDoc->Trajectory). The new API includes AppendFramesFrom, InsertFrames, and RemoveFrames.
The FindSymmetry tool was also exposed (\$doc->FindSymmetry).
Besides the API, we also included the capability to run MaterialsScripts in parallel. Note that only tasks that support parallel execution, such as Forcite Plus, Mesocite, DMol3, CASTEP, and Polymorph Geometry Optimization will execute in parallel.
We also beefed up our command line execution scripts so you can now use RunMatServer.sh and RunMatserver.bat to launch scripts. Note that you will need to modify scripts to import any structures you need if you are running from standalone. For more information please see the online help (Scripting in Materials Studio | Running scripts on a server | Running MaterialsScript in standalone mode).
Finally, am going to use this to shamelessly plug my blogs on Materials Studio 5.0 development - please take a read and let me know if you think they are interesting:
Materials Studio 5.0 Blogs
Have fun!
Cheers
Stephen
Now that the dust is settling on the launch of Materials Studio 5.0, I just wanted to make a quick post about some of the new MaterialsScript API that is available.
Modules:
Amorphous Cell - new Amorphous Cell is now available through the MaterialsScript API with Construction, Packing, and ConfinedLayer tasks.
CASTEP - All CASTEP UI functionality available through APi with tasks for Energy, Dynamics, GeometryOptimization, ElasticConstants, TSSearch, and Files. Note that, as with DMol3, most properties are available from the Energy task.
Mesocite - Existing tasks for Dynamics etc have been extended to include DPD.
Other Enhancements:
Documents can be renamed and deleted:
\$doc->Delete;
\$doc->Name = "My New Name";
New API allows for trajectory manipulation, including creation, append, and insertion.
my \$newTrj = Documents->New("MyNewTrajectory.xtd");
All manipulation works on the trajectory filter (\$xtdDoc->Trajectory). The new API includes AppendFramesFrom, InsertFrames, and RemoveFrames.
The FindSymmetry tool was also exposed (\$doc->FindSymmetry).
Besides the API, we also included the capability to run MaterialsScripts in parallel. Note that only tasks that support parallel execution, such as Forcite Plus, Mesocite, DMol3, CASTEP, and Polymorph Geometry Optimization will execute in parallel.
We also beefed up our command line execution scripts so you can now use RunMatServer.sh and RunMatserver.bat to launch scripts. Note that you will need to modify scripts to import any structures you need if you are running from standalone. For more information please see the online help (Scripting in Materials Studio | Running scripts on a server | Running MaterialsScript in standalone mode).
Finally, am going to use this to shamelessly plug my blogs on Materials Studio 5.0 development - please take a read and let me know if you think they are interesting:
Materials Studio 5.0 Blogs
Have fun!
Cheers
Stephen
