When publishing results obtained with Format-Converter WaNo, please consider citing it.
Utilizing ASE technology, this WaNo joyfully converts a geometry file easily from format A to B. And, even better, it cleverly solves the problem of the missing unit cell information in xyz files by creating a cubic unit cell with a lattice parameter 25% larger than the maximum distance between atoms, making it a breeze to add a unit cell to xyz files!
Fig 1 shows the description of the inputs and outputs fields. Currently, we support all possible combinations of the formats: xyz, cif, pdb, gen and vasp, which covers the geometric input files of the most widely used electronic structure codes.
Fig 1 This WaNo converts geometric files format. In the figure, we describe the functionalities of the fields. All possible combinations between the Input-Format and Output-Format options are allowed.
To get this WaNo up running on your available computational resources, make sure to have the below libraries installed on Python 3.6 or newer.
1. Atomic Simulation Environment (ASE).
2. Numpy, os, sys, re, yaml.
- Step 1. Move the Format-Converter folder to the WaNo directory.
- Step 2. Open Simstack on your compute and connect to your remote resource.
- Step 3. Drag the WaNo from the top left menu to the SimStack canvas as shown in Fig 1.
- Step 4. A double click on the WaNo will allow you to make the setups in the Input parameters.
- Step 5. Name your WaNo with
Ctrl+S, and running it withCtrl+Rcommand.
There are two H20 geometry files in vasp and xyz formats. Following the above steps to play with them.