Issues
- 5
problematic parsing of *.traj files from ase
#115 opened by schumannj - 0
- 0
H5MD debugging for shear-flow sims
#120 opened by JFRudzinski - 1
add shear-flow MD parsing to H5MD
#119 opened by JFRudzinski - 0
GROMACS parsing issue
#118 opened by Bernadette-Mohr - 0
update gromacs parser
#112 opened by Bernadette-Mohr - 0
- 0
test issue
#109 opened by JFRudzinski - 0
- 1
Errors from pyiron lammps log
#100 opened by JFRudzinski - 0
Error with H5MD upload
#96 opened by JFRudzinski - 0
- 0
Add Gromacs support for FE calculations
#91 opened by JFRudzinski - 0
- 0
Lammps workflows not recognized
#89 opened by JFRudzinski - 3
- 6
LAMMPS parsing failure
#52 opened by fxcoudert - 0
Add test for sd integrator gromacs
#61 opened by JFRudzinski - 0
Convert Lammps tests to native units
#88 opened by JFRudzinski - 0
Convert Gromacs tests to native units
#87 opened by JFRudzinski - 8
New parsing issues for some Lammps data
#37 opened by JFRudzinski - 0
pipeline fails after h5md merge
#83 opened by JFRudzinski - 0
transfer h5md parser to schema plugin
#81 opened by JFRudzinski - 1
Add support for H5MD files
#49 opened by JFRudzinski - 0
- 0
Lammps tests failing with split output files
#74 opened by JFRudzinski - 1
MDAnalysis incorrectly converts element name
#68 opened by ladinesa - 3
missing system references for Gromacs data
#66 opened by JFRudzinski - 0
- 2
Super class for MD parsers
#32 opened by JFRudzinski - 0
Tinker workflows
#60 opened by ladinesa - 27
- 0
XTCreader broken with MDA 2.5.0
#58 opened by JFRudzinski - 0
Calculation times are incorrect for gromacs data
#47 opened by JFRudzinski - 0
MD support for all relevant parsers
#55 opened by JFRudzinski - 0
- 0
remove system counter
#35 opened by JFRudzinski - 0
system time map error when frame rate not 1
#33 opened by JFRudzinski - 0
- 1
- 0
Minimize test data size
#30 opened by JFRudzinski - 3
Generalization of MD workflow results
#19 opened by JFRudzinski - 0
- 0
- 4
Errors in Gromacs parsing after NOMAD rebase
#20 opened by JFRudzinski - 2
- 0
Patches needed for Rg GUI
#17 opened by JFRudzinski - 0
Add support for Hoomd-blue
#15 opened by JFRudzinski - 1
MSD returns NAN
#8 opened by JFRudzinski - 0
Missing metainfo in msd
#10 opened by JFRudzinski