Comments (1)
danielhollas
commented on June 18, 2024
We're now at 90% code coverage!
@suchanj the only major functionality that is not tested at all is the energy contraint MD from the Faraday paper. No pressure, but would be nice to add eventually.
Also, when you have a bit of time, could you please forward me some example of well-tempered metadynamics simulation? There's one remaining TODO in plumed interface to pass temperature from ABIN, and well tempered Meta would be a good test for that I think. Thanks!
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Related Issues (20)
- Custom types for holding simulation state
- Run ABIN through Valgrind
- Investigate restart with NHC thermostat
- Migrate from Codecov BASH uploader
- Convert system calls to `execute_command_line`
- Other schemes for FSSH hopping probability
- Investigate optimal value of tau0 for NHC thermostat
- Validate global NHC thermostat, make it default for classical MD?
- Guard against division by zero `try_hop_rescale_nacme`
- interface to `xtb`
- Do not run GHA for PRs with no code change HOT 1
- Decrease timeout in GHA HOT 1
- TC with LZ broken HOT 2
- Investigate numerical test failures on Hamilton 8
- Implement TeraChem TCPB interface
- Rename r.abin* scripts
- Compilation problem with 'mod_const.mod' HOT 3
- Include module dependencies in Makefile
- Codecov uploads failing for gcc9 and gcc10
- Enable canonical sampling with GLE thermostat
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