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Add the CHANGELOG for the new tag
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lorenzo-rovigatti committed Aug 20, 2022
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v. 3.4
- Observables can now update their data structures while the sim runs
- Add a new observable to compute the stress autocorrelation
- Normalise the behaviour of log-lin trajectories
- Improve error messages on CUDA
- Remove a deprecated function by reworking how textures are accessed
- Fix a bug whereby the kinetic energy was not correctly printed to configuration files (issue #22)
- Fix a bug whereby RNA simulations with CUDA11 would crash
- Fix a bug in the CUDA barostat that sometimes made the code crash
- Fix a bug whereby "use_average_seq" would be always interpreted as an int rather than a boolean value (issue #27)
- Fix a bug whereby the code would not compile on Apple systems (issue #30)
oxpy:
- Make it possible to access the last_conf observable from python
- Add a Jupyter Notebook example
- Make the code deallocate ConfigInfo at the end of each simulation
- Fix a bug whereby oxpy simulations on CUDA couldn't be run consequently
- Fix a bug whereby the ConfigInfo object wouldn't be accessible from Python through the analysis backend
oat:
- Clarify python version requirements
- Change svd_align to not always align to (0, 0, 0)
- Add oxview visual bindings
- Update get_confs to handle times larger than the max value of int
- Update pca to have CLI control over how many oxView json files get printed (see issue #24)
- Add cli documentation to oat
- Fix a typo in db_to_force parser
- Several documentation improvements

v. 3.3 [7cb66cf]
- Add variables to the input file
- Add support for mathematical expressions to the input file
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