Toolbox for molecular animations in Blender, powered by Geometry Nodes.

Refinement of disordered structures with SHELXL

GitHub Action for running molecule as part of your workflows!

The tox-ansible plugin dynamically creates a full matrix of python interpreter and ansible-core version environments for running integration, sanity, and unit for an ansible collection both locally and in a Github action. tox virtual environments are leveraged for collection building, collection installation, dependency installation, and testing.

This is the configuration for my private server, with the intention of never having to use manual SSH.

vscode/vscodium extension for providing Ansible auto-completion and integrating quality assurance tools like ansible-lint, ansible syntax check, yamllint, molecule and ansible-test.

Molecular art

grafana.grafana Ansible collection provides modules and roles for managing various resources on Grafana Cloud and roles to manage and deploy Grafana Agent and Grafana

A program implementing the Hartree–Fock (also post-HF: MP2, CCSD(T), CIS and TDHF/RPA)/self-consistent field method (also DIIS) with Gaussian orbitals

Ansible playbooks for deploying ACS

An interactive structure/property explorer for materials and molecules

Prepare your system to be managed by Ansible.

Reaction Data and Molecular Conformers (RDMC) is a package dealing with reactions, molecules, conformers, majorly in 3D.

Systemd Ubuntu Container Images for testing Ansible roles with Molecule and Podman.

Systemd AlmaLinux Container Images for testing Ansible roles with Molecule and Podman.

Systemd Centos Container Images for testing Ansible roles with Molecule and Podman.

Systemd Debian Container Images for testing Ansible roles with Molecule and Podman.

LLM for Drug Editing, ICLR 2024

Molecular Processing Made Easy.

Install and configure openssh on your system.