Scripts to create a Vagrant box using packer and ansible.
For available software/datasets/workflows inside Virtual machine see https://github.com/3D-e-Chem/3D-e-Chem-VM/wiki
- VirtualBox, https://www.virtualbox.org
- Vagrant, https://www.vagrantup.com
Create a new directory and cd to it then start virtual machine with
vagrant init nlesc/3d-e-chem
vagrant up
Usage screencast on YouTube:
Requirements:
- Virtualbox, https://www.virtualbox.org/
- Packer, https://packer.io
- Enough disk space
- Make sure temporary directory (/tmp by default on Linux) has enough space. Use TMPDIR environment variable to overwrite default location
- ova file
../Chemical-Analytics-Platform/output-virtualbox-iso/cap.ova
from build phase of https://github.com/NLeSC/Chemical-Analytics-Platform
packer build packer.json
Add box to Vagrant with
vagrant box remove --force --all nlesc/3d-e-chem
vagrant box add --name nlesc/3d-e-chem --force packer_virtualbox-ovf_virtualbox.box
Then use steps described at Usage chapter in a new directory.
Requirements:
- Vagrant cloud account, https://app.vagrantup.com/nlesc/boxes/3d-e-chem
Publish box on https://app.vagrantup.com/nlesc/boxes/3d-e-chem using the following steps:
- Create a new version
- Create a new provider
- Choose
virtualbox
as provider - Choose Upload
- Press
Continue to upload
- Upload the
packer_virtualbox-ivf_virtualbox.box
file generated byvagrant package
- Edit version
- Press
Release version
Please see CONTRIBUTING.md.
When using 3D-e-Chem-VM please cite one of the following:
- Zenodo software release DOI
- R. McGuire, S. Verhoeven, M. Vass, G. Vriend, I. J. P. De Esch, S. J. Lusher, R. Leurs, L. Ridder, A. J. Kooistra, T. Ritschel, C. de Graaf (2017). 3D-e-Chem-VM: Structural cheminformatics research infrastructure in a freely available Virtual Machine. Journal of Chemical Information and Modeling. doi: http://dx.doi.org/10.1021/acs.jcim.6b00686