Overview
pyGAPS (Python General Adsorption Processing Suite) is a framework for adsorption data analysis written in python 3.
Features
Advanced adsorption data import and manipulation
Routine analysis such as BET surface area, t-plot, alpha-s method
Pore size distribution calculations for mesopores (BJH, Dollimore-Heal)
Pore size distribution calculations for micropores (Horvath-Kawazoe)
Pore size distribution calculations using DFT kernels
Isotherm modelling (Henry, Langmuir, DS/TS Langmuir, etc..)
IAST calculations for binary and multicomponent adsorption
Isosteric heat of adsorption calculations
Parsing to and from multiple formats such as Excel, CSV and JSON
An sqlite database backend for storing and retrieving data
Simple methods for isotherm graphing and comparison
Documentation
For more info, as well as a complete manual and reference visit:
https://pygaps.readthedocs.io/
Most of the examples in the documentation are actually in the form of Jupyter Notebooks which are turned into webpages with nbsphinx. You can find them for download in:
https://github.com/pauliacomi/pyGAPS/tree/master/docs/examples
Installation
The easiest way to install pyGAPS is from the command line. Make sure that you have numpy, scipy, pandas and matplotlib already installed.
pip install pygapsOn Windows, Anaconda/Conda is your best bet since it manages environments for you. First create a new environment and use conda to install the dependencies (or start with one that already has a full instalation). Then use pip inside your environment.
conda create -n py36 python=3.6 numpy scipy pandas matplotlib
activate py36
pip install pygapsAlternatively, to install the development branch, clone the repository from Github. Then install the package with setuptools, either in regular or developer mode
git clone https://github.com/pauliacomi/pyGAPS
# then install
setup.py install
# or developer mode
setup.py developDevelopment
If you have all the python environments needed to run the entire test suite, use tox. To run the all tests run:
tox
Note, to combine the coverage data from all the tox environments run:
Windows |
set PYTEST_ADDOPTS=--cov-append tox |
|---|---|
Other |
PYTEST_ADDOPTS=--cov-append tox |
For testing only with the environment you are currently on, run pytest instead:
py.test --cov
Alternatively, you can depend on travisCI for the testing, which will be slower overall but should have all the environments required.
Questions?
I’m more than happy to answer any questions. Shoot me an email at paul.iacomi@univ-amu or find me on some social media.
For any bugs found, please open an issue or, If you feel like you can do the fix yourself, submit a pull request. It’ll make my life easier
This also applies to any features which you think might benefit the project.
Changelog
1.1.0 (18-01-24)
Automatic travis deployment to PyPI
Improved enthalpy modelling for initial enthalpy determination
Improved documentation
1.0.1 (2018-01-08)
Fixed wrong value of polarizability for nitrogen in database
Added a check for initial enthalpy when the isotherm is measured in supercritical mode
1.0.0 (2018-01-01)
Improved unit management by adding a unit/basis for both the adsorbent (ex: amount adsorbed per g, kg or cm3 of material are all valid) and loading (ex: mmol, g, kg of gas adsorbed per amount of material are all valid)
Separated isotherm models so that they can now be easily created by the used.
Added new isotherm models: Toth, Jensen-Seaton, W-VST, FH-VST.
Made creation of classes (Adsorbate/Sample/Isotherms) more intuitive.
Many small fixes and improvements
0.9.3 (2017-10-24)
Added unit_adsorbate and basis_loading as parameters for an isotherm, although they currently do not have any influence on data processing
0.9.2 (2017-10-24)
Slightly changed json format for efficiency
0.9.1 (2017-10-23)
Better examples
Small fixes and improvements
0.9.0 (2017-10-20)
Code is now in mostly working state.
Manual and reference are built.
0.1.0 (2017-07-27)
First release on PyPI.
1 maintainer
Release files for pygaps 1.1.0
For a detailed explanation of source distributions (sdists) and built distributions (wheels), please see the package formats documentation.
Source distribution (sdist)
| File | Size | Uploaded | |
|---|---|---|---|
| pygaps-1.1.0.tar.gz | 3.6 MB | Details |
Built distribution (wheel)
| File | Interpreter | ABI | Platform | Reset |
|---|---|---|---|---|
| pygaps-1.1.0-py2.py3-none-any.whl | Python 3, Python 2 | none | any | Details |
Total release size: 3.8 MB
Release files / pygaps-1.1.0.tar.gz
| Download URL | pygaps-1.1.0.tar.gz |
|---|---|
| Size | 3.6 MB |
| Tags | Source |
|
SHA-256 checksum How to use checksums |
1cc635d0d4cfcbf878453f9836d5b71cd3f713da96d1b1466f8d711340b16a70
|
|
BLAKE2b-256 checksum How to use checksums |
347a074bef7676ff4bfe1a8acc332f6890fcd34cefa77120b45c2461203c87ff
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
Release files / pygaps-1.1.0-py2.py3-none-any.whl
| Download URL | pygaps-1.1.0-py2.py3-none-any.whl |
|---|---|
| Size | 211.7 kB |
| Tags | Python 2 Python 3 |
|
SHA-256 checksum How to use checksums |
d4561ebdde6e3ff550661ae84825ef53ef6e0e32fc559ba60bda6f31ae92e349
|
|
BLAKE2b-256 checksum How to use checksums |
7ee5fb73af77276bf5de50fb58615f5e02d35e7ce41bb04d700313bc03b5c328
|
| Upload date | |
|
Uploaded using Trusted Publishing? What is trusted publishing? |
No |
