nomad-coe atomistic-parsers issues

nomad-coe / atomistic-parsers

Apache License 2.0

7 stars 3 forks source link

issues

Newest

Newest Most commented Recently updated Oldest Least commented Least recently updated

122 rebased to entry point

#125 JFRudzinski opened 6 days ago
13
122 gromacs processing fails due to incorrect parsing of input params

#124 JFRudzinski opened 1 week ago
0
Remove menv

#123 ladinesa closed 2 weeks ago
1
Gromacs processing fails due to incorrect parsing of input params

#122 JFRudzinski opened 2 weeks ago
0
Entry point

#121 ladinesa closed 1 week ago
1
H5MD debugging for shear-flow sims

#120 JFRudzinski opened 3 weeks ago
0
add shear-flow MD parsing to H5MD

#119 JFRudzinski closed 4 weeks ago
1
GROMACS parsing issue

#118 Bernadette-Mohr opened 1 month ago
0
Fixed incorrect conversion of kJ/mol to J

#117 Bernadette-Mohr closed 1 month ago
1
Add error handling asap parser

#116 ladinesa closed 2 months ago
1
problematic parsing of *.traj files from ase

#115 schumannj opened 2 months ago
5
added comment

#114 JFRudzinski closed 2 months ago
1
removed deprecated dependency on archive.m_context

#113 Bernadette-Mohr closed 2 months ago
5
update gromacs parser

#112 Bernadette-Mohr closed 2 months ago
0
Support for energy per mole in H5MD

#111 JFRudzinski closed 2 months ago
2
test

#110 JFRudzinski closed 2 months ago
1
test issue

#109 JFRudzinski closed 2 months ago
0
Add support for mole in energy quantities in H5MD parser

#108 JFRudzinski closed 2 months ago
0
Fix interactions

#107 JFRudzinski closed 3 months ago
4
Fix quantity types

#106 ladinesa closed 3 months ago
4
Update writing of hdf5 data

#105 ladinesa closed 4 months ago
1
Entries missing from input_parameters

#104 Bernadette-Mohr opened 4 months ago
1
Support for Umbrella Sampling Calculations in NOMAD

#103 Bernadette-Mohr opened 5 months ago
0
100 cont errors from pyiron lammps log

#102 JFRudzinski opened 5 months ago
0
fixed regex to skip lines in log with variables

#101 JFRudzinski closed 5 months ago
1
Errors from pyiron lammps log

#100 JFRudzinski opened 5 months ago
1
Fix nomad dependency

#99 ladinesa closed 6 months ago
1
Parser interface

#98 ladinesa closed 6 months ago
3
added check for when an expected keyword is not populated

#97 JFRudzinski closed 6 months ago
0
Error with H5MD upload

#96 JFRudzinski closed 6 months ago
0
Refactoring of MD method parameters and results properties

#95 JFRudzinski opened 6 months ago
0
91 add gromacs support for fe calculations

#94 JFRudzinski closed 6 months ago
6
added check to replace non-element atom labels

#93 JFRudzinski closed 7 months ago
0
Add check for atom labels that are not elements in atomistic parsers

#92 JFRudzinski closed 7 months ago
0
Add Gromacs support for FE calculations

#91 JFRudzinski closed 6 months ago
0
Lammps processing error atom index out of range

#90 JFRudzinski opened 7 months ago
3
Lammps workflows not recognized

#89 JFRudzinski opened 7 months ago
0
Convert Lammps tests to native units

#88 JFRudzinski opened 7 months ago
0
Convert Gromacs tests to native units

#87 JFRudzinski opened 7 months ago
0
52 lammps parsing failure

#86 JFRudzinski closed 7 months ago
3
37 new parsing issues for some lammps data

#85 JFRudzinski closed 7 months ago
0
fixed checks

#84 JFRudzinski closed 7 months ago
0
pipeline fails after h5md merge

#83 JFRudzinski closed 7 months ago
0
switched to simulationworkflowschema in h5md parser

#82 JFRudzinski closed 7 months ago
0
transfer h5md parser to schema plugin

#81 JFRudzinski closed 7 months ago
0
added tests for MD method ENUMS in Gromacs

#80 JFRudzinski closed 7 months ago
9
Use run schema plug in

#79 ladinesa closed 7 months ago
0
Remove workflow schema from nomad

#78 ladinesa closed 9 months ago
0
Fix nomad dependency

#77 ladinesa closed 9 months ago
0
Add nomad to dependencies

#76 ladinesa closed 9 months ago
0