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Change log

1.0.1 - 2023-09-16

Fixes

  • Use consistent capitalization in name of verification-PBE-v1 protocol: PBE should be capitalized [f4da766]

1.0.0 - 2023-09-10

This is the first stable release of the package. It is compatible with AiiDA v1.6 and supports Python 3.8 and 3.9. This release adds the verification-PBE-v1 protocol for the CommonRelaxWorkChain as described and used in the study entitled "How to verify the precision of density-functional-theory implementations via reproducible and universal workflows". The abinit, BigDFT, CASTEP, CP2K, Fleur, Quantum ESPRESSO, SIESTA and VASP codes, which had an existing implementation of the CommonRelaxWorkChain, added support for this protocol. A brand new implementation of the CommonRelaxWorkChain is added for the GPAW and WIEN2k codes.

Features

  • CommonRelaxWorkChain : Add implementation for GPAW [fa9c92c]
  • CommonRelaxWorkChain : Add implementation for WIEN2k [3e4014d]
  • Add the CommonBandsWorkChain [aacaca0]
  • Add the verification-PBE-v1 protocol for abinit [c762164]
  • Add the verification-PBE-v1 protocol for BigDFT [34ef55f]
  • Add the verification-PBE-v1 protocol for CASTEP [db0f1ae]
  • Add the verification-PBE-v1 protocol for CP2K [7d7cc9f]
  • Add the verification-PBE-v1 protocol for Fleur [ac214b1]
  • Add the verification-PBE-v1 protocol for Quantum ESPRESSO [021672a]
  • Add the verification-PBE-v1 protocol for SIESTA [1aa93c4]
  • Add the verification-PBE-v1 protocol for VASP [a17cd87]
  • Add the verification-PBE-v1-sirius protocol for CP2K [3015631]
  • CLI: Add option to define threads (cores-per-mpiproc) [f838218]
  • CLI: Call sys.exit for launch command if process fails [bb9090a]
  • CLI: Add entry point for CLI as acwf [611c2e6]
  • CLI: Add --engine-options parameter to specify calcjob options [a024f47]
  • Docs: Add a Sphinx extension to auto document input generators [03556c6]
  • Add new UNKNOWN type to ElectronicType [3bf3ffb]
  • Add the get_ts_energy function for Quantum ESPRESSO [f1e1a37]
  • Implement the concept of input generator specifications [cd82fd9]

Fixes

  • CLI: Fix the units of the dissociation curve plot [a1c64a9]
  • EquationOfStateWorkChain: Fix bug in get_scale_factors [2042324]
  • EquationOfStateWorkChain: Fix reference_workchain use [fc74f25]
  • QuantumEspressoCommonRelaxWorkChain: Fix stress units [ad3761e]
  • QuantumEspressoCommonRelaxWorkChain: Apply options to base_final_scf namespace [9aab4d0]
  • get_builder: Do not deep-copy nodes [facf481]
  • Abinit protocol and generator tweaks [45380d9]

Dependencies

Devops

  • Add common tests for input generators of common relax workflow [f83cbba]
  • Adopt PEP 621 and move build spec to pyproject.toml [9a28526]
  • Add continuous deployment workflow [662b0e1]
  • Fix the CI workflow [eaeb979]

0.1.0 - 2021-04-28

First release