2021-01-14 Benchmarking Testing Party Meeting notes
Date
Jan 14, 2021
Participants
@Jeffrey Wagner
@David Dotson
@David Hahn
@Joshua Horton
Discussion topics
Item | Notes |
---|---|
Planning |
|
Generic workflow | Step 1: Get a linux computer
# (if starting from docker)
docker pull continuumio/miniconda
docker run -it continuumio/miniconda
# Inside the docker container
groupadd -r app
useradd -r -g app -d /home/app -s /bin/bash -c "Docker image user" app
mkdir /home/app
chown app /home/app
su app
cd
wget "https://repo.anaconda.com/miniconda/Miniconda3-latest-Linux-x86_64.sh"
bash Miniconda3-latest-Linux-x86_64.sh -b -p miniconda3
. miniconda3/etc/profile.d/conda.sh
conda activate base
Step 2: Install the softwareOption A: Make a development build from master conda install -y anaconda-client -n base
conda env create openforcefield/openff-benchmark-optimization
conda activate openff-benchmark-optimization
conda remove --force openff-benchmark
git clone https://github.com/openforcefield/openff-benchmark.git
cd openff-benchmark
pip install -e . Option B: Make a production/stable build conda install -y anaconda-client -n base
conda env create openforcefield/openff-benchmark-optimization
conda activate openff-benchmark-optimization Option C: Using a single file installer  Step 3: Get some moleculesOption A: Make one from SMILES Step 4: Run the workflow |