diff --git a/README.md b/README.md index c32f7d5..fa21db0 100644 --- a/README.md +++ b/README.md @@ -5,6 +5,28 @@ Python library to work with XPS data campaigns, encoded in HDF5 files. ## TODO * Talk to Thorsten about rga txt files. Example folder contains incosistent rga txt files, there is no unique column separator (, or ) +## Installation + +Follow these steps to install and set up the project: + +1. Download our GitLab repository, or type the following commands + ``` + cd ~/Documents/GitLab + git clone https://gitlab.psi.ch/5505/functionspython.git + conda env create -f environment.yml + ``` + +2. Open an Anaconda Prompt (Anaconda3) as administrator, and set the current directory to the path of the project's folder. + +3. Create the project's environment `multiphase_chemistry_env` by running the following command: + ``` + conda env create -f environment.yml + ``` +4. Activate the created environment by running the appropriate command based on your preferred Python IDE or terminal: + + * Jupyter Notebook/Lab: When starting a new notebook, select the `multiphase_chemistry_env` environment from the kernel options. + + * Visual Studio Code (VS Code): After opening your project in VS Code, click on the Python interpreter in the status bar and choose the `multiphase_chemistry_env` environment. ## Getting started @@ -23,6 +45,13 @@ git remote add origin https://gitlab.psi.ch/5505/functionspython.git git branch -M main git push -uf origin main ``` +## Data integration workflow + +## Metadata review workflow + - review through branches + - updating files with metadata in Openbis + +## Integrate with your tools ## Integrate with your tools diff --git a/environment.yml b/environment.yml index 75056c1..d5999bb 100644 --- a/environment.yml +++ b/environment.yml @@ -1,4 +1,4 @@ -name: test_atmos_chem_env +name: multiphase_chemistry_env channels: - conda-forge - defaults @@ -9,11 +9,12 @@ dependencies: - pandas - matplotlib - plotly=5.18 - - h5py=3.10 - - pybis=1.35 - - openssl +# - openssl - scipy # I installed openpyxl through anaconda manager from their default curated channels - openpyxl=3.0.10 + - pip - pip: - - pygit2==1.14 + - h5py==3.10 + - pybis==1.35 + - igor2