MDANSE issueshttps://code.ill.fr/scientific-software/mdanse/-/issues2018-09-13T10:34:18+02:00https://code.ill.fr/scientific-software/mdanse/-/issues/37Modification of jobs communication procedure - do not use pickle files2018-09-13T10:34:18+02:00Remi PerenonModification of jobs communication procedure - do not use pickle filesPlan to use zmq instead of pickle filesPlan to use zmq instead of pickle fileshttps://code.ill.fr/scientific-software/mdanse/-/issues/5Problem in trajectory conversion - MS Forcite2018-06-01T14:27:42+02:00Stephane RolsProblem in trajectory conversion - MS ForciteDescription: Impossible to convert a MD trajectory obtained using Forcite in Mat. Studio into a netcdf file.
It was successfully converted using nMoldyn3.
When Forcite traj. converter window is open:
/Users/rols/Downloads/try.xtd ; is x...Description: Impossible to convert a MD trajectory obtained using Forcite in Mat. Studio into a netcdf file.
It was successfully converted using nMoldyn3.
When Forcite traj. converter window is open:
/Users/rols/Downloads/try.xtd ; is xtd file
/Users/rols/Downloads/try.trj ; is .trj file
/Users/rols/Downloads/essai.nc ; is Basename
When clicking on 'Run'... nothing happens. Not output generated...
Logger says:
2017-04-20 10:06:28 - INFO - /Applications/MDANSE.app/Contents/Resources/lib/python2.7/
2017-04-20 10:06:28 - INFO - 58
2017-04-20 10:06:28 - INFO - ['', 'MDANSE/Framework/Jobs/Forcite.py']
2017-04-20 10:06:28 - INFO - /Applications/MDANSE.app/Contents/Resources/lib/python2.7/MDANSE/Framework/Jobs/Forcite.py
OS: MacOSX Sierra 10.12.4 (16E195) (but also problems with windows 10)
MS traj. files are available at: Share_ds/Rols/examples_notworking
Thank youhttps://code.ill.fr/scientific-software/mdanse/-/issues/8Problem with DOS calculation...2018-06-01T14:27:27+02:00Stephane RolsProblem with DOS calculation...From a VASP trajectory
1) I select a bunch of H2O molecules ATOMS by ATOMS from the viewer and save in a "H2O" selection -> I control that the atoms indexes selected are correct.
2) I launch a DOS calculation at the level "atoms" of gr...From a VASP trajectory
1) I select a bunch of H2O molecules ATOMS by ATOMS from the viewer and save in a "H2O" selection -> I control that the atoms indexes selected are correct.
2) I launch a DOS calculation at the level "atoms" of group coordinate and selecting the "H2O" group of atoms
I have a DOS which consists of 2 atom type: H and O
The H DOS is correct while the O DOS is totally wrong...
I relaunch the same calculation with NO atom selection (None).
Then all the DOS seem correct...
?????https://code.ill.fr/scientific-software/mdanse/-/issues/6Problem with netCDF files generated with Materials Studio2017-12-08T14:24:40+01:00Remi PerenonProblem with netCDF files generated with Materials StudionetCDF files generated with Materials Studio are incorrectly loaded.
Indeed, molecules are "randomly" dispatched at the edges of the mesh, generating issues when computing dynamic parameters.
Same data generated with VASP does not occur...netCDF files generated with Materials Studio are incorrectly loaded.
Indeed, molecules are "randomly" dispatched at the edges of the mesh, generating issues when computing dynamic parameters.
Same data generated with VASP does not occur any problem.Remi PerenonRemi Perenon