Frequently Asked Questions¶
General Questions¶
Warning
Coming soon ...
Installation & Setup¶
Warning
Coming soon ...
Usage & Features¶
Warning
Coming soon ...
Troubleshooting¶
Warning
Coming soon ...
Licensing & Support¶
Warning
Coming soon ...
Advanced Topics¶
Warning
Coming soon ...
Preparing and Managing Raw Data¶
What happens to the VASP POTCAR upon upload?
For VASP data, NOMAD complies with the licensing of the POTCAR files. In agreement with Georg Kresse, NOMAD extracts the most important information of the POTCAR file and stores them in a stripped version called POTCAR.stripped. The POTCAR files are then automatically removed from the upload, so that you can safely publish your data.
Can I upload large MD trajectories?
NOMAD has a file size limit of 30 GB per upload. We additionally advise users to further trim their trajectories for efficient use of the platform tools. In general, it is best to upload a representative set of trajectory frames (depending on the use case), to be findable and understandable to other researchers, and then link the entry to the full raw trajectory within your own (local) storage solution, so that it can be easily accessed upon request. Please see the relevant guides for more information: nomad-simulation-parsers >> Guide to preparing Gromacs trajectories for upload to NOMAD
What do I do if my MD engine is not supported?
The most robust approach for integrating your data into NOMAD is via a standardized parser plugin. However, many modern simulation engines that use fully-flexible scriptable input and non-fixed output files challenge or prevent this approach. For these cases, we provide the H5MD-NOMAD specification (i.e., schema and file format) that enables users to self-organize and upload data from any MD software package. See nomad-simulation-parsers > H5MD > About for details.
How should I organize my files for upload
We recommend that the user keeps the folder structure and files generated by the simulation code, but without reaching the uploads limits.
Customization and Development¶
Warning
Coming soon ...
Additional Resources¶
Warning
Coming soon ...