The Empa Surfaces AiiDAlab app enables the user to prepare and run automatic AiiDA workflows for calculations relevant in on-surface chemistry. Features include:
- generating various metal slab geometries;
- geometry optimizations of adsorbed systems, bulk systems and isolated molecules;
- chains of constrained geometry optimizations;
- Nudged Elastic Band (NEB) calculations;
- GW calculations for isolated systems;
- ...
This repository contains AiiDA workflows and Jupyter GUI for running scanning probe microscopy simulations.
The calculations are performed on top of a CP2K wave function optimization (ran with diagonalization) with the cp2k-spm-tools.
The external tools need to be set up on the remote computer and can be conveniently done with setup_codes interface, which also installs the corresponding AiiDA plugins.
Features include:
- Scanning tunnelling microscopy/spectroscopy (STM/STS) simulations.
- Orbital analysis - calculates the STM/STS signatures of orbitals of isolated molecules.
- Projected Density of States (PDOS) analysis - calculates the DOS projection on the adsorbed molecule together with gas-phase orbital content.
- Atomic force microscopy (AFM) simulations - calls the ProbeParticle code.
- High-resolution STM - simulates the STM/STS signatures performed with the CO tip.
To create a new release, clone the repository, install development dependencies with pip install '.[dev]', and then execute bumpver update --dry --major (--minor/--patch).
This will display the changes that will be made to the repository - check them carefully.
Once you are happy with the changes, remove the --dry option and re-execute the command.
This will:
- Create a tagged release with bumped version and push it to the repository.
- Trigger a GitHub actions workflow that creates a GitHub release.
Additional notes:
- The release tag (e.g. a/b/rc) is determined from the last release.
Use the
--tag beta (alpha/gamma)option to switch the release tag.
For inquiries concerning Materials Cloud, please use the public issue tracker. For inquiries concerning the Empa Surfaces App, please contact carlo.pignedoli@empa.ch.
We acknowledge support from:
- the NCCR MARVEL funded by the Swiss National Science Foundation;
- the swissuniversities P-5 project "Materials Cloud".
