Juncheng E

**Describe the bug** When load state file, these warnings prompt up: ``` warning: In unknown, line 0 warning: Case insensitive sorting unsupported in the posix collation implementation warning: In unknown,...

MD simulation extension

10

*Implements issue:* #212 @CFGrote ## Description *What is introduced, removed or renamed and why?* - Molecular Dynamics simulation extension is introduced for MD data IO. *Example* - The example data...

Python 3.8 cannot install pyFAI 0.16

1

https://travis-ci.org/github/PaNOSC-ViNYL/SimEx/jobs/731976398 ERROR: Failed building wheel for pyFAI 0.16

Could CMake 2.8 work with all the current functionalities?

https://github.com/PaNOSC-ViNYL/SimEx/blob/gapd/Sources/python/SimEx/Calculators/SingFELPhotonDiffractor.py The code is still in gapd branch.

pmi_diagnostics.py needs update

1

`python Sources/python/ScriptCollection/DataAnalysis/pmi/pmi_diagnostics.py` got an error: > File "pmi_diagnostics.py", line 118 > if a_comm == 'plot-disp': > ^ > IndentationError: expected an indented block

hdf version: 1.10.5, When excute: ``` diffractor.backengine() diffractor = SingFELPhotonDiffractor(parameters=diffraction_parameters, input_path='pmi', output_path="diffr") ``` Got error: > /home/juncheng/.conda/envs/simex/lib/python3.6/pysingfel/radiationDamage.py:56: H5pyDeprecationWarning: dataset.value has been deprecated. Use dataset[()] instead. > photon_energy = f.get('/history/parent/detail/params/photonEnergy').value >...