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Issues list

misidentified elements by ase
#142 opened Jan 22, 2025 by JFRudzinski updated Jan 22, 2025
Visualize systems with topology information only enhancement New feature or request
#139 opened Dec 19, 2024 by Bernadette-Mohr updated Jan 13, 2025
Minimize test data size delay to new parser plugins
#30 opened Jan 10, 2023 by JFRudzinski updated Jan 3, 2025
Add support for Hoomd-blue delay to new parser plugins
#15 opened Nov 23, 2022 by JFRudzinski updated Jan 3, 2025
Improve Gromacs input parameter parsing further
#129 opened Sep 13, 2024 by JFRudzinski updated Jan 3, 2025
GROMACS parsing issue
#118 opened Aug 6, 2024 by Bernadette-Mohr updated Jan 3, 2025
Errors from pyiron lammps log
#100 opened Mar 26, 2024 by JFRudzinski updated Mar 27, 2024
Lammps workflows not recognized
#89 opened Jan 19, 2024 by JFRudzinski updated Feb 7, 2024
Lammps processing error atom index out of range
#90 opened Jan 24, 2024 by JFRudzinski updated Jan 24, 2024
Convert Lammps tests to native units
#88 opened Jan 19, 2024 by JFRudzinski updated Jan 19, 2024
Lammps tests failing with split output files
#74 opened Nov 7, 2023 by JFRudzinski updated Nov 7, 2023
Lammps should check input file directly when quantities are printed to log file backlog Issue not currently being worked on, and no plans for efforts in the near future enhancement New feature or request
#4 opened Aug 24, 2022 by JFRudzinski updated Aug 16, 2023
Tinker workflows
#60 opened Aug 16, 2023 by ladinesa updated Aug 16, 2023
ProTip! Adding no:label will show everything without a label.