From a92ce4fbc4d62158dbef0728700e9263af372e25 Mon Sep 17 00:00:00 2001 From: Nick-Eagles Date: Fri, 26 Jul 2024 11:52:38 -0400 Subject: [PATCH] Add source-related files for NNDA tools 0.3.0 --- nda-tools/0.3.0/.gitignore | 1 + nda-tools/0.3.0/README.md | 63 ++++++++++++++++++++++++++++++++++++++ 2 files changed, 64 insertions(+) create mode 100755 nda-tools/0.3.0/.gitignore create mode 100755 nda-tools/0.3.0/README.md diff --git a/nda-tools/0.3.0/.gitignore b/nda-tools/0.3.0/.gitignore new file mode 100755 index 0000000..1d777f4 --- /dev/null +++ b/nda-tools/0.3.0/.gitignore @@ -0,0 +1 @@ +nda_env diff --git a/nda-tools/0.3.0/README.md b/nda-tools/0.3.0/README.md new file mode 100755 index 0000000..e7e56ef --- /dev/null +++ b/nda-tools/0.3.0/README.md @@ -0,0 +1,63 @@ +# Installation + +```bash +## Commands used for installing the software + +# Make sure not to rely on user packages +export PYTHONNOUSERSITE="some_value" + +# Use mamba, which will be faster +module load conda/3-23.3.1 +# conda create -n mamba_env -c conda-forge mamba +conda activate mamba_env + +# Create a conda environment with the recommended dependencies +mamba create -y -p nda_env python==3.10 + +# Install nda-tools 0.3.0 and some additional packages we commonly use +conda activate ./nda_env +pip install nda-tools==0.3.0 pyhere session_info openpyxl + +# NDA-recommended solution if keyring backend doesn't exist after installation +pip install secretstorage --upgrade keyrings.alt +conda deactivate + +## Ignore all downloaded/installed files +echo "nda_env" > .gitignore + +# Set open permissions, except don't allow writing that could corrupt the +# conda environment for everyone +chmod 775 . README.md .gitignore +chmod 555 -R nda_env + +## Version control files +git add .gitignore +git add README.md +``` + +# Reproducibility + +```bash +## Evaluate the following commands +module list +date +echo "User: ${USER}" +echo "Hostname: ${HOSTNAME}" +``` + +```bash +## copy paste the output from the previous commands +$ module list + +Currently Loaded Modules: + 1) JHPCE_ROCKY9_DEFAULT_ENV 2) JHPCE_tools/3.0 3) conda/3-23.3.1 + + + +$ date +Fri Jul 26 11:50:22 AM EDT 2024 +$ echo "User: ${USER}" +User: neagles +$ echo "Hostname: ${HOSTNAME}" +Hostname: compute-150.cm.cluster +```