Fabian Zills
Fabian Zills
Unfortunately there are still issues with the Code that need to be resolved.
If I remember correctly, running it with different parameters for `correct_minibatch_batching` gave different results
> @PythonFZ I think this can really be closed now. I don't think it has to - the idea is still valid and would improve the RDF speed. It needs...
Or we could add a try-except that raises an error: `Can not write database logs, please use "read_only=True" for read-only access` and then we disable all attempts to write any...
Is this desired? I am not sure, because one might try to access a read-only db from e.g. their home drive and does not expect log files to be written...
related to #248
Yes - the einsum calculation would be superior to the current one. The downside is the memory usage which has not been worked out yet.
It would also require some rewriting of the ADF code - but that might not be a bad thing anyway.
I think that releasing it on PyPi and for conda should be prioritized? If we release MDSuite on PyPi everyone can easily install it into their environment? I would also...
Thanks for looking into this @orbeckst. This archive [md.zip](https://github.com/user-attachments/files/15833079/md.zip) contains two updated files that fulfill the H5MD standard. The `obs_root.h5` can be read by MDAanlysis, where the `energy` is stored...