Description of work
This PR fixes some problems which became apparent when testing on the visa platform.
Fixes
DL_POLY converter does not ignore velocities and forces if they are present in HISTORY,
MANIFEST.in has been updated to include InstrumentDefinitions.toml
version numbers have been incremented, so this build can be used on PyPI
disabled the 'Neutron Dynamic Total Structure Factor' since it does not check if weights had already been applied,
changed the normalisation factor in Dynamic Incoherent Structure Factor.
To test
Install MDANSE on a fresh machine. Check that initial list of instruments is present.
Convert a DL_POLY trajectory with velocities, see that they get written to the output file.
Try to reproduce the argon results from CCPBioSim tutorial 3, using atoms with effective scattering lengths of b_coh=0.0025 and b_inc=1e-10, based on the sigma values reported in the Skold paper. The ratio of DISF to DCSF should be close to the one presented in the paper.
Description of work This PR fixes some problems which became apparent when testing on the visa platform.
Fixes
To test Install MDANSE on a fresh machine. Check that initial list of instruments is present. Convert a DL_POLY trajectory with velocities, see that they get written to the output file. Try to reproduce the argon results from CCPBioSim tutorial 3, using atoms with effective scattering lengths of b_coh=0.0025 and b_inc=1e-10, based on the sigma values reported in the Skold paper. The ratio of DISF to DCSF should be close to the one presented in the paper.