Development of automatic application of betsi1 to a directory of isotherms (working directory, ./). Hopes to make use of betsi more convenient. Works on Linux, (Rocky Linux 9.1 (Blue Onyx) x86_64) no idea on other systems. I hope it is useful to the adsorption community.
- Follow instructions to install betsi-gui in a conda virtual environment.
- Activate venv.
- clone this repo.
cdinto the cloned repo, and dopip install .
Running autobetsi from the command line in a directory runs betsi on the contents of that directory. Initial parameters;
| Parameter | Value |
|---|---|
| 'max_perc_error' | 20.0 |
| 'min_num_pts' | 10 |
| 'min_r2' | 0.995 |
| 'use_rouq1' | True |
| 'use_rouq2' | True |
| 'use_rouq3' | True |
| 'use_rouq4' | True |
| 'use_rouq5' | False |
If an isotherm throws an exception, this typically means that a BET area cannot be found with the current conditions. Any such files are added to a list of exceptions, then reattempted with iteratively reduced 'min_num_points' until a result is achieved.
Finally, for convenience results are tabulated for each analysis present in ./betsi/
You can test it on isotherms in ./csv/. These are copied from betsi-gui.
The functions in autobetsi.py can be imported and used in further scripts.
betsiis picky about isotherms.Make cleaning/conversion function.Expand cleaning function!- Allow use of tags from commandline.
Silencebetsi's warnings fromseaborn,matplotlibetc.- Give up less hard; standard autobetsi to try combinations of iteratively looser parameters instead of just reducing
'min_num_points'. Requires logical progression, and minimum strictness. - Threading ???
Footnotes
-
Osterrieth, Johannes WM, James Rampersad, David Madden, Nakul Rampal, Luka Skoric, Bethany Connolly, Mark D. Allendorf et al. "How reproducible are surface areas calculated from the BET equation?." Advanced Materials (2022): 2201502. ↩