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14 Open 32 Closed
14 Open 32 Closed
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Issues list

Support for Umbrella Sampling Calculations in NOMAD enhancement New feature or request
#103 opened Apr 8, 2024 by Bernadette-Mohr
1
@Bernadette-Mohr
Errors from pyiron lammps log
#100 opened Mar 26, 2024 by JFRudzinski
1
@JFRudzinski
1
Refactoring of MD method parameters and results properties
#95 opened Feb 29, 2024 by JFRudzinski
@JFRudzinski
Lammps processing error atom index out of range
#90 opened Jan 24, 2024 by JFRudzinski
3
Lammps workflows not recognized
#89 opened Jan 19, 2024 by JFRudzinski
Convert Lammps tests to native units
#88 opened Jan 19, 2024 by JFRudzinski
Convert Gromacs tests to native units
#87 opened Jan 19, 2024 by JFRudzinski
Lammps tests failing with split output files
#74 opened Nov 7, 2023 by JFRudzinski
@JFRudzinski
Tinker workflows
#60 opened Aug 16, 2023 by ladinesa
@ladinesa
XTCreader broken with MDA 2.5.0
#58 opened Aug 8, 2023 by JFRudzinski
MD support for all relevant parsers
#55 opened Jul 25, 2023 by JFRudzinski
Minimize test data size
#30 opened Jan 10, 2023 by JFRudzinski
@JFRudzinski
Add support for Hoomd-blue
#15 opened Nov 23, 2022 by JFRudzinski
@JFRudzinski
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
3
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