Fabian Zills
Adding calculators for showing some time dependent properties such as energies or pressure, ... This would also benefit from some moving average options. They are nice to have as we...
Currently TensorFlow Datasets use `str.encode`. As it seems TensorFlow does support normal strings: ```py import tensorflow as tf def generator(): for _ in range(100): yield {"a": tf.random.normal((2,)), "b": tf.random.normal((3,))} ds...
The Transformations have their own database handler https://github.com/zincware/MDSuite/blob/293a96e549dbd142c879c18034b1db40b8932171/mdsuite/transformations/transformations.py#L89-L92 but it might be better to let the experiment handle the database - similiar to #404
# calculator should only calculate / no write access to experiment - experiment should look if calculator already ran (`@call`) - experiment should save calc result - calculators should work...
The file `calculator_database.py`could use some clean up + tests - Use abstract methods for mixins - remove old code - check code usage - add tests
When adding Files on machines with a lot of memory the tqdm bar is not very helpful. Showing this for many minutes or even longer gives no good indication. We...
I attempted to optimize the RDF code a little bit. On an 108000 atoms system using ```py experiment.run_computation.RadialDistributionFunction( number_of_configurations=40, minibatch=32, batches=1, benchmark=True, correct_minibatch_batching=20 ) ``` on an RTX2080 this code...
Currently implemented calculator tests: # Tests ## Fast - [x] RadialDistributionFunction in b41125b5e2f39c4444afa6bd7aed7394b6665fb7 - [x] EinsteinDiffusionCoefficients in ea24bb40b17e52e4ee975949c11874a13a8af019 - [x] PotentialOfMeanForce in c07c794557c055f41ff158a26e326409d370ac24 - [x] CoordinationNumbers in 70cb64c8f9a447e47a29fdc3982ae0e7acdb60b1 - [x]...
**What feature would you like to see added?** Give the possibility to use read-only databases e.g., from someone else. **Describe how this feature would improve the code** Disable logfiles in...
## Expected behavior ## The H5MD standard defines two main ways to define [observables](https://www.nongnu.org/h5md/h5md.html#observables-group). Either directly as group below the root `observables` or as a group specific observable `observables/group`. ```...