AiiDA-MatDis

You may find three types of AiiDA WorkChains in this repository.

• WorkChains which are developed by myself.
• WorkChains which have been developed on top of AiiDA LSMO WorkChains for the purpose of my research but are provided here for now due to considerable deviation from original design.
• Information about other WorkChains from other groups which we are using for our research .

Prerequisites

To use AiiDA-MatDis workchains use the following packages:

• aiida-lsmo
• aiida-porousmaterials
• aiida-raspa
• aiida-zeopp

NOTE Workchains currently are tested with AiiDA Core v1.0.1

Installation

git clone https://github.com/pzarabadip/aiida-MatDis

pip install -e .

Brief Description of WorkChains

• VoronoiEnergyWorkChain: Calculation of Voronoi energies using aiida-zeopp and aiida-porousmaterials
• VLCCWorkChain: Construction of vapor-liquid coexistence curves using aiida-raspa

NOTE Following workchains are developed on top of LSMO IsothermWC to add multi-component feature with some changes. If you are interested in calculating single-component adsorption isotherms please visit aiida-lsmo repository. You also can find other interesting and very well developed workchains there.

• HTSWorkChain: Calculation of multi component adsorption for a few pressure points using aiida-zeopp and aiida-raspa plugins. It submits all RASPA calculations in parallel.
• HTSMultiTWorkChain: Similar to HTSWorkChain for obtatining the multi-component adsorption values at different temperatures.
• HTSEvWorkChain: It is a modified version of HTSWorkChain which takes the output dictionary of VoronoiEnergyWorkChain and performs the consequent calculations.
• MultiCompIsothermWorkChain: It can be used to construct a full range multi-component adsorption isotherm. Here the difference with HTSWorkChain is that similar to IsothermWC from aiida-lsmo, calculations at higher pressure points are using the final configuration from the previous point.

NOTE Isotherm wokchains all benefit from FFBuilder of aiida-lsmo to construct force field definition files.

Citation

If you benefit from AiiDA in your research, please cite this paper by G. Pizzi et. al.

If you use above-mentioned workchains for gas adsorption, please cite this paper by D. Ongari et. al.

Documentation

Documentation for each WorkChain including the references, sources, know-hows, etc are provided in the Wiki (In Progress).

Acknowledgment

I would like to thank the funding received from the European Union’s Horizon 2020 research and innovation programme under the Marie Skłodowska-Curie Actions and cofinancing by the South Moravian Region under agreement 665860. This software reflects only the authors’ view and the EU is not responsible for any use that may be made of the information it contains.