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34dd5aa
[ADD] test for potentiometry
salvadorblasco Nov 4, 2025
b3bb433
Changes in project configuration. Drop poetry.
salvadorblasco Nov 5, 2025
f3ce40d
[FIX] Type errors generalisation in pydantic for int
salvadorblasco Nov 5, 2025
14dc4cb
[FIX] Type errors generalisation in pydantic for int16 and int32
salvadorblasco Nov 5, 2025
cd42ce1
[ADD] flags for the refinement of initial and buret concentrations
salvadorblasco Nov 5, 2025
9317283
[ADD] docstring to PotentiometryOptimizer
salvadorblasco Nov 5, 2025
1fea723
[FIX] change default setting of *ignored* to False
salvadorblasco Nov 5, 2025
22cb1cf
[FIX] changes bitwise not for logic not
salvadorblasco Nov 5, 2025
4d537a7
[FIX] bug with linalg and wrong dimmensions
salvadorblasco Nov 5, 2025
62d4d95
[BUILD] start rewriting levenberg_marquardt
salvadorblasco Nov 5, 2025
b196c2b
added comments for clarity
salvadorblasco Nov 11, 2025
a7d0d87
[ADD] temperature parameter
salvadorblasco Nov 11, 2025
df23f9e
[CLEAN] removed unnecessary print
salvadorblasco Nov 11, 2025
9fb9fe4
[MAJOR] routines for constants/concentration fitting
salvadorblasco Nov 12, 2025
20c29e0
[CLEAN] minor changes
salvadorblasco Nov 12, 2025
3c056ae
dropped poetry
salvadorblasco Nov 12, 2025
48fd7ee
[ADD] restored ravel
salvadorblasco Nov 12, 2025
1bc0c6d
Dropped Makefile
salvadorblasco Nov 13, 2025
7834938
[ADD] support for importing superquad files
salvadorblasco Nov 13, 2025
d5a1326
updated README
salvadorblasco Nov 13, 2025
1cdddb9
removed jupyter notebooks
salvadorblasco Nov 13, 2025
4975d7c
[CLEAN] data validation fixes
salvadorblasco Nov 18, 2025
e20b458
[FIX] error in background ions concentration
salvadorblasco Nov 19, 2025
2683806
[FIX] fixed bug in variable _idx_refinable
salvadorblasco Nov 19, 2025
f547c8c
[FIX] changed the reporting system
salvadorblasco Nov 19, 2025
49eb42a
[ADD] new exception in case of linear algebra error
salvadorblasco Nov 19, 2025
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2 changes: 2 additions & 0 deletions .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -44,3 +44,5 @@ __pycache__/
# Numpy debug files
numpy-*.log
*.npz

sandbox
58 changes: 0 additions & 58 deletions Makefile

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7 changes: 3 additions & 4 deletions README.md
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@@ -1,11 +1,9 @@
<p align="center">

<img src="docs/assets/logo.png" style="width: 5vw;">
</p>

# libeq

</p>

`libeq` is a Python library for the solution of thermodynamic equilibrium. It is the core routine of [PyES](https://www.github.com/Kastakin/PyES), a frontend for the calculation of species distribution and simulation of titration curves.

## Installation
Expand All @@ -24,4 +22,5 @@ For more detailed information about `libeq` and its usage, please refer to the p

This library is based on the work of many research groups on the topic, in particular the works of Prof. Sammartano's research group from the University of Messina and the Prof. Carrayrou from the University of Strasbourg.

The code has been heavily inspired by the works of Prof. Blasco from the University of Valencia.
The code has been heavily inspired by the works of [Prof. Blasco](https://github.com/salvadorblasco)
from the [University of Valencia](https://www.uv.es/).
216 changes: 0 additions & 216 deletions notebooks/Zn-EDTA

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70 changes: 0 additions & 70 deletions notebooks/computed_field_hierarcy.ipynb

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