Chemex

What's changed

Add models using temperature coefficients

Chemical shifts are now temperature-dependant. In addition, in
temperature dependant models, such as `2st_eyring`, it is now possible
to use temperature coefficient by adding the extension `.tc` to the
model name, eg `2st_eyring.tc`.

When temperature coefficients are used, the following relationship
holds:

`DW_AB = DWM_AB * T + DWP_AB`

where `DWM_AB` is the temperature coefficient in ppm/ºC, `DWP_AB` is the
chemical shift difference between A and B at 0ºC in ppm, and `T` is the
temperature in Celsius. `DWM_AB` and `DWP_AB` are fitted and
temperature-independant.

Correct the simulation module

The simulation module was broken: depending on the values given in the
fake profiles, that are necessary to run the simulation, the
back-calculated R2 values were offset differently. This is now fixed.

The calculated profiles are also available in the `Data` directory.

Correct incorrect 'kij' calculation

**Full Changelog**: https://github.com/gbouvignies/ChemEx/compare/v2022.1.0...v2022.2.0

What's Changed

**Refactor the code related to the kinetic models**
A new plugin architecture has been implemented to facilitate the addition of new kinetic models. The code for calculating some of the
constrained rates and populations have been changed to use some optimization calculation instead of an analytical formula (when possible and when the analytical formula is more complicated to read).

**'New' kinetic models have been added:**
- "3st_linear": A <-> B <-> C
- "3st_fork": C <-> A <-> B
- "3st_triangle": identical to "3st"
- "2st_a_a2": 2*A <-> A2
- "2st_a_a3": 3*A <-> A3
- "2st_a_a4": 4*A <-> A4
- "3st_a_a2_a3": 2*A <-> A2, A+A2 <-> A3
- "3st_a_a2_a4": 2*A <-> A2, 2*A2 <-> A4

**Full Changelog**: https://github.com/gbouvignies/ChemEx/compare/v2022.0.1...v2022.1.0

What's Changed
* BUG: wrong XI ratios in nmr/constants.py by gbouvignies in https://github.com/gbouvignies/ChemEx/pull/67
* Add a clean way to stop grid searches by gbouvignies in https://github.com/gbouvignies/ChemEx/pull/68
* Bump version to v2022.0.1 by gbouvignies in https://github.com/gbouvignies/ChemEx/pull/69


**Full Changelog**: https://github.com/gbouvignies/ChemEx/compare/v2022.0.0...v2022.0.1

What's Changed
* Add many new CPMG and CEST experiments and examples
* Add a built-in grid search algorithm
* Add a simulation module
* Add a graphical module to help pick CEST dips
* Update the Monte Carlo and bootstrap simulations and their outputs
* Refactor the codebase by gbouvignies in https://github.com/gbouvignies/ChemEx/pull/56
* Add the first version of the website (with documentation) by gbouvignies in https://github.com/gbouvignies/ChemEx/pull/65

**Full Changelog**: https://github.com/gbouvignies/ChemEx/compare/2018.10.3...v2022.0.0

**Note**: If you come from v2018 or earlier, the formatting and content of some input files have changed. Check the new [website](https://gbouvignies.github.io/ChemEx/) for the updated documentation.