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19 Open 51 Closed
19 Open 51 Closed
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Issues list

Minor bug in r.abin
#196 opened Dec 3, 2024 by JanPolena
1
2
Managing git hooks
#192 opened Nov 27, 2024 by danielhollas
Investigate using Fortitude: Fortran linter testing Any changes to Github Actions or testing scripts.
#189 opened Nov 26, 2024 by danielhollas Version 1.2
1
Turning off decoherence correction bug
#188 opened Nov 15, 2024 by JanosJiri
Document how to run and create new tests
#175 opened Mar 4, 2024 by danielhollas
4 tasks
@danielhollas
Make sure we remove rotations at the beginning of SH trajectories
#154 opened Jan 10, 2023 by danielhollas Version 1.2
Include module dependencies in Makefile
#149 opened Oct 18, 2022 by danielhollas
Rename r.abin* scripts enhancement
#146 opened Oct 3, 2022 by danielhollas Version 1.2
1
@danielhollas
Investigate numerical test failures on Hamilton 8 testing Any changes to Github Actions or testing scripts.
#143 opened Aug 26, 2022 by danielhollas
@danielhollas
1
Validate global NHC thermostat, make it default for classical MD? enhancement
#130 opened May 4, 2022 by danielhollas
Investigate optimal value of tau0 for NHC thermostat enhancement
#129 opened May 4, 2022 by danielhollas
Other schemes for FSSH hopping probability enhancement
#128 opened May 2, 2022 by danielhollas
Investigate restart with NHC thermostat bug
#113 opened Apr 19, 2022 by danielhollas Version 1.2
@danielhollas
Run ABIN through Valgrind testing Any changes to Github Actions or testing scripts.
#112 opened Apr 18, 2022 by danielhollas Version 1.2
@danielhollas
1
Custom types for holding simulation state refactor No functional changes, just refactoring or cleaning up the code.
#107 opened Apr 3, 2022 by danielhollas
Better initialization of momenta in GLE-MD enhancement
#25 opened Dec 18, 2019 by danielhollas
Adaptive time-step for surface hopping enhancement
#19 opened Mar 26, 2016 by danielhollas
Make SHAKE user friendly enhancement
#4 opened Jan 6, 2015 by danielhollas Version 1.1
Interface to DL-FIND library. Feature Request wontfix
#3 opened Jan 6, 2015 by danielhollas
1
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