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Published April 30, 2022 | Version v0.6.0
Software Open

awvwgk/simple-dftd3: s-dftd3 version 0.6.0

Creators

  • 1. @grimme-lab
  • 2. @Intel

Description

  • Calculate CN derivatives on-the-fly to reduce memory demand (4c6c7825ba25288d62047a1ecf8edaccecd7061a)
  • Add type generic macros to C API for deleting objects (d495322ba74c41e67953b2d5e3437607c4165cfc)
  • Update to CODATA2018 (https://github.com/awvwgk/simple-dftd3/pull/15)
  • Add ASE calculator (2e99c76cb44331fbabd9575724cd449d26732bf8)

Files

awvwgk/simple-dftd3-v0.6.0.zip

Files (523.5 kB)

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md5:58b869a53d40ac91db8be00f40871913
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Additional details

Related works

Is supplement to
https://github.com/awvwgk/simple-dftd3/tree/v0.6.0 (URL)