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htgw's Introduction

HighThroughputGW

Package for automatic GW calculations using abinit.

dependencies

The main dependence of HTGW is AbiPy. HTGW does not introduce further dependencies that are not already a dependecy of AbiPy.

preparation

In order to prepare automatic gw flows through the AbiPy machinery, the manager.yml needs to be present and properly configured. The AbiPy package provides a long list of examples. To run actual calculations a properly installed version of Abinit is also requiered. Note that some features of AbiPy, e.g., configuring the opinal paralelization require also a serial version of Abinit to be present in the path.

usage

Further details are provided in Automation methodologies and large-scale validation for GW: Towards high-throughput GW calculations free preprint.

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