This is the Linux app named GASCAP whose latest release can be downloaded as GASCAP-v0.6.tar.gz. It can be run online in the free hosting provider OnWorks for workstations.
Download and run online this app named GASCAP with OnWorks for free.
Follow these instructions in order to run this app:
- 1. Downloaded this application in your PC.
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- 6. Download the application, install it and run it.
SCREENSHOTS:
GASCAP
DESCRIPTION:
About GASCAP
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GASCAP is designed as a universal program to achieve the adsorption evaluation between any substrates and any adsorbates. The pseudoatom and graph Voronoi diagram method are used to figure out the unequal adsorption sites from any substrates, then the coadsorption structure can be built between substrates and any adsorbates in high-throughput way. The universal machine learning interatomic potentials are used to accelerate the adsorption energy calculations, and the postprocessing toolkits contain the functions of analyzing adsorption energy, calculating work function and charge transfer.
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Install Method
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set environment variable in Linux system:
export PATH=/public/home/yiwc/software/GASCAP/v0.6/GASCAP-v0.6:$PATH
if there is any incompatibility problem, please fix them with:
./codes/fix.sh ## require install ifort compile
This is an application that can also be fetched from https://sourceforge.net/projects/gascap/. It has been hosted in OnWorks in order to be run online in an easiest way from one of our free Operative Systems.