Q-Flow and Q-Studio function upgrade
Q-Flow (online visual task submission tool) and Q-Studio (online modeling tool) are freely available to users based on the Mcloud platform. Say goodbye to the Linux mode of editing code and submitting tasks, Q-Flow can drag and drop graphical first-principle calculation function groups in the browser; Q-Studio can complete format conversion online through the web terminal without installing any software/plug-ins And visual modeling work, greatly reducing the user's threshold and learning barriers. This upgrade adds more than 30 new functions, welcome to register and use.
https://mcloud.lonxun.com
Q-Flow
Support for more pseudopotential options
Including SG15, PD04, FHI, PWM, etc., you can customize the combination
Support for more functional options
Including LDA, GGA, HSE, meta-GGA, etc., and hybrid functional parameters can be set separately
New workflow type PWmat Transport
Quantum Transport Calculations Using the Scattered State Method
What's new in the structure library
The file name of the structure library can be modified, and the structure can be queried according to the file name
New function of transition state calculation component
The advanced parameters of the transition state calculation component have newly added charge amount and solvent effect settings
What's New in the Atomic Orbital Projection Component
In the result processing of the atomic orbital projection component, a new option of "projection energy band" is added, and a new projection energy band calculation template is added. When viewing the results, some atoms can also be selected for processing
What's New in Self-Consistent Computing Components
In the result processing, the option "visualize electrostatic potential" is added to output the average electrostatic potential in the plane along the three crystal axes, which can be used to obtain vacuum energy level and work function;
Added "Electron Population Analysis" option in result processing to output charge transfer
Add set iteration steps
New functions for phonon mode and elastic constant components
Add vdW parameter option in advanced options
What's New in Non-Self-Consistent Computing Components
View Results Add "Partial Charge Density"
repair log
- The k-point cannot be automatically calculated
- Transition state calculation component to view the final state structure error problem
- When the B3LYP functional is selected, k-point parallelism can be turned on to cause an error
- The component name is not associated with the project name, which occasionally causes a network connection error to be reported when viewing the results
- The number of GPU cards inherited by the vibrator strength component is incorrect
- Projected Band Template Output Connection Rules Invalid
- Q-Flow file path error caused by user modifying the default path of SSH login
Q-Studio
New help document
Opened the connection to the Q-Flow structure library
Transport device modeling
Redefine the key length calculation rules
Support changing the chemical bond type, adding the function of monitoring bond formation
shortcut menu
Support reading band.yaml file
Viewing Phonon Vibrational Modes
Charge Density 2D Section
Add contour function
Unmerge structure function
Added direct merge of building molecules, added copy and paste atom function
Chemical formula is preferred
After the construction structure is imported, the chemical formula is given priority to naming, the number of windows is increased, the window name is renamed, and the function of creating a copy is supported
View tools moved to the left side of the interface
Set the center of rotation to the center of mass of the selected atom
Compute a set of atomic fit lines/fit surfaces (top view side view)
Entire group moves to centroid/fit line/fit surface
Set the non-collinear magnetic moment and output it in PWmat format
Advanced Atom Selection Tool
Support based on elements/coordinates/magnetic moment/radial distribution, etc.
Support exporting the current viewing angle as a picture
Select the equivalent atom function, double-click to select the molecular function
Choose whether to move to the grid center
When adding molecules to the lattice, you can choose whether to move to the center of the lattice
Select residues by AB sequence in protein structure
repair log
- The Brillouin zone output file prompt is changed to 'input k-point spacing', the unit is 2π/Å
- After canceling the symmetry, open the cut surface window, and the symmetry will restore the problem
- Isosurface hkl can set a negative number, and the cross-section has a display error problem
- Display of charge density files allows atoms to be shown or hidden
- Retain key information after importing mol and pdb
Longxun Kuanteng supercomputing cloud platform Mcloud new interface upgrade
The new interface upgrade of the supercomputing cloud platform
Mcloud cloud platform, Q-Flow online visual task submission tool, Q-Studio online modeling tool visual upgrade. A more concise and clear interface, smoother operation, and full-color hand-painted icons bring a different experience.
register log in
total console
Q-Flow workflow interface
Project cabin
Q-Studio modeling interface
Hand drawn icons
Sign up for the first time
Trial amount of 500 yuan
No need to download, install or adapt
Feel the power of DFT computing!
https://mcloud.lonxun.com
Tutorial · Example Interpretation
Welcome to Longxun Kuanteng Resource Center
Regarding Mcloud usage tutorials, Q-Flow and Q-Studio usage tutorials, and related calculation examples, we upload them to Longxun Kuangteng Resource Center in the form of live-action teaching videos for everyone to learn and use.
Loxun Kuanteng Resource Center is a self-built one-stop knowledge service comprehensive community, which integrates the training and knowledge materials accumulated by Longxun Kuangteng over the years. Universities and enterprises can build their own topic groups, and freely transfer the required courses to the groups for more targeted learning. Welcome to register and use, it is currently open to users free of charge for one year: http://login.lonxun.com/login
