From 88f97d7795b9683fe80ec01bbca5ae2acad87947 Mon Sep 17 00:00:00 2001
From: Florez Ospina Juan Felipe <juan.florez-ospina@psi.ch>
Date: Mon, 18 Nov 2024 07:48:29 +0100
Subject: [PATCH] Updated gitignore to latest version and added env_setup.sh
 bash file

---
 .gitignore   |  4 +++-
 env_setup.sh | 29 +++++++++++++++++++++++++++++
 2 files changed, 32 insertions(+), 1 deletion(-)
 create mode 100644 env_setup.sh

diff --git a/.gitignore b/.gitignore
index adbb97d..c795df1 100644
--- a/.gitignore
+++ b/.gitignore
@@ -1 +1,3 @@
-data/
\ No newline at end of file
+data/
+envs/
+logs/
\ No newline at end of file
diff --git a/env_setup.sh b/env_setup.sh
new file mode 100644
index 0000000..c6555c0
--- /dev/null
+++ b/env_setup.sh
@@ -0,0 +1,29 @@
+#!/bin/bash
+
+# Define the name and location of the environment
+ENV_NAME="multiphase_chem_env"
+ENV_PATH="./envs/$ENV_NAME"  # Define a custom output folder
+
+# Check if mamba is available and use it instead of conda for faster installation
+if command -v mamba &> /dev/null; then
+    CONDA_COMMAND="mamba"
+else
+    CONDA_COMMAND="conda"
+fi
+
+# Create the conda environment with all dependencies
+$CONDA_COMMAND create -y -p "$ENV_PATH" python=3.11 \
+    jupyter numpy pandas matplotlib plotly=5.24 scipy pip
+
+# Activate the new environment
+source activate "$ENV_PATH" || conda activate "$ENV_PATH"
+
+# Install pip packages in one go to avoid repeated initializations
+pip install h5py==3.10 pybis==1.35 igor2 ipykernel dash dash-bootstrap-components
+
+# Export the environment to a YAML file
+$CONDA_COMMAND env export --prefix "$ENV_PATH" > "$ENV_PATH/environment.yaml"
+
+# Print success message
+echo "Environment '$ENV_NAME' created successfully at '$ENV_PATH'."
+echo "Environment configuration saved to '$ENV_PATH/environment.yaml'."