Feature/add cadet docker api #180
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Previously, there were two interfaces in the `OptimizationProblem` for calling evaluation functions (e.g. objectives): one for evaluating individuals, and one for populations. To simplify the code base, these two methods were now unified. To ensure backward compatibility, a 1D-Array is returned if a single individual is passed to the function.
Co-authored-by: r.jaepel <[email protected]>
Previously, the cadet path set in Cadet(install_path="path") was not inherited into cadet instances created from the run() method.
Fix and extend tests about .calculate_interstitial_rt/velocity
Previously, this was required because CADET-Core was not setting the PATH correctly. Now, this can lead to inconsistent behaviour. Note, this requires CADET>4.4.0
Recently, the option to (not) plot the time axis using minutes was introduced. This commit fixes some methods that were not properly implemented. Moreover, the name of the flag was changed from `use_minutes` to `x_axis_in_minutes` to make clear that only plotting is affected and not other parameter values (e.g. start and end times).
Co-authored-by: daklauss <[email protected]>
Updates and Fixes plot_at_position by adding start, end and x_axis_in_minutes as parameters in solution.py
The `FixedNoiseGP` was deprecated in Botorch 0.12.0 / ax 0.4.3 Until this is fixed in CADET-Process, we pin ax to <0.4.3 See also: #174
Currently, a bug in setup-miniconda leads to conda not being activated which makes all tests fail. For more information, refer to: conda-incubator/setup-miniconda#371
Limit CADET-Python version to <1.0.0 until #169 is merged.
A typo in the paramameters list lead to an issue when querying the optimizer options.
…hon. Fix Cadet.get_cadet_version() Fix create_lwe method of CadetAdapter
With the Miniforge 23.3.1 release, the Miniforge and Mambaforge installers became essentially identical. The only difference between the two was their name and, subsequently, the default installation directory. For more information, see https://conda-forge.org/news/2024/07/29/sunsetting-mambaforge/
Forgot to remove this file when migrating to `pyproject.toml`.
…ation Warning Co-authored-by: r.jaepel <[email protected]>
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This adds the docker api from cadet/CADET-Python#29 to CADET-Process. Not tested. More tomorrow.