Issues

• Get rid of the Docker image

  discussionquestion
  aiidateam/aiida-cp2k#226 · Filter by author yakutovicha opened on Jan 30, 2025
  5

  

• Re-enable example_base_md_reftraj_restart.py

  aiidateam/aiida-cp2k#225 · Filter by author yakutovicha opened on Jan 27, 2025

• Parsing issue with MOTION/CELL_OPT/TYPE GEO_OPT

  aiidateam/aiida-cp2k#221 · Filter by author sylviancadars opened on Dec 18, 2024

• Lumo index not matching initial number of electrons in spin channel 1/2

  question
  aiidateam/aiida-cp2k#208 · Filter by author cpignedoli opened on Feb 29, 2024
  

• Improve restart handler

  aiidateam/aiida-cp2k#201 · Filter by author cpignedoli opened on Oct 30, 2023

• Wrong assumption for LUMO

  aiidateam/aiida-cp2k#182 · Filter by author cpignedoli opened on Mar 13, 2023

• Explicit indication of supported Python versions.

  enhancement
  aiidateam/aiida-cp2k#168 · Filter by author yakutovicha opened on Nov 21, 2022
  

• Feature: DOS parsing

  aiidateam/aiida-cp2k#146 · Filter by author dev-zero opened on Jul 29, 2021
  2

• Addition of an atomic forces parser

  aiidateam/aiida-cp2k#144 · Filter by author sshepherd637 opened on Jul 16, 2021
  6

• Problem with PROJECT and PROJECT_NAME sections

  aiidateam/aiida-cp2k#141 · Filter by author sylviancadars opened on May 6, 2021
  1

• How to set multiple basis set files in aiida-cp2k builder

  aiidateam/aiida-cp2k#139 · Filter by author sylviancadars opened on May 3, 2021
  4

• KeyError happened when use Cp2kBaseWorkChain to do a NEB calculation

  aiidateam/aiida-cp2k#107 · Filter by author xjf729 opened on Jun 4, 2020
  1

• Use touch EXIT to stop CP2K at walltime end

  aiidateam/aiida-cp2k#51 · Filter by author danieleongari opened on Oct 9, 2019
  6