This PR improves some UI features of the SEAMM dashboard Adds visualization of unit cell for molecules with unit cell. Adds option to make project publicly readable Fixes table headers on the front page adds support for visualization of cube files. adds the ability to set the name of a dashboard using the option --dashboard-name. By default, the dashboard name will be set to the (computer) hostname, which is obtained from socket.gethostname()
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Properly restart the services when packages they depend on change, and also update the database sche...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Improved the handling of the index column Added Save as Added Excel and JSON formats
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
The GUI version now automatically installs and updates the development environment for development e...
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Read and write forcefields, assigns them to molecules, and create energy expressions
In the previous release, job parameters were accepted when jobs were created, causing problems with ...
Added ability to scale default fonts for e.g. high-resolution monitors. There was a bug when asking...
Added the ability to transfer a configuration to -- and from -- the native RDKit data structure. Imp...
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
This release supports the ability to submit jobs from the SEAMM GUI with command-line parameters, wh...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Properly restart the services when packages they depend on change, and also update the database sche...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
Improved the handling of the index column Added Save as Added Excel and JSON formats
Improved naming of molecules in QCSchema, using system.name / configuration.name Added creating conf...
The GUI version now automatically installs and updates the development environment for development e...
Added ability to get lists of systems or configurations filtered by name Improved handling of proper...
Read and write forcefields, assigns them to molecules, and create energy expressions
In the previous release, job parameters were accepted when jobs were created, causing problems with ...
Added ability to scale default fonts for e.g. high-resolution monitors. There was a bug when asking...
Added the ability to transfer a configuration to -- and from -- the native RDKit data structure. Imp...
Restructured documentation and moved to new theme Fixed bug with access rows of tables with non-inte...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...
This release supports the ability to submit jobs from the SEAMM GUI with command-line parameters, wh...
Added correct molecule numbers for valence forcefields. Correctly handle ReaxFF from OpenKim Updated...
A SEAMM plug-in for setting up a forcefield or EAM potentials for subsequent simulations
Properly restart the services when packages they depend on change, and also update the database sche...
Added handling of the OPLS-AA forcefield Moved documentation to new MolSSI theme and diátaxis layout...