Issues

ProjwfcOutput.from_dir ingests and misparses k-resolved PDOS files
aiidateam/qe-tools#162 · opened on May 29, 2026
👌 .from_dir: deal with cases where there are multiple runs
aiidateam/qe-tools#149 · opened on May 1, 2026
Feature Request: Add support for 'tpiba_b' K_POINTS type in PW input parser
aiidateam/qe-tools#145 · opened on Apr 27, 2026
2
👌 XML validation: allow non-strict validation
aiidateam/qe-tools#142 · opened on Apr 23, 2026
🔧 Typing: add mypy to the pre-commit deps
aiidateam/qe-tools#135 · opened on Apr 7, 2026
PwOutput.get_output: improve error message for incorrect name
aiidateam/qe-tools#121 · opened on Oct 10, 2025
👌 PwOutput.from_dir: improve error when XML is not found
aiidateam/qe-tools#120 · opened on Oct 10, 2025
Make it easier to set defaults for "format"
aiidateam/qe-tools#113 · opened on Oct 8, 2025
✨ Extend converter concept to other codes
aiidateam/qe-tools#112 · opened on Oct 8, 2025
👌 Improve robustness/error messages
aiidateam/qe-tools#109 · opened on Oct 7, 2025
✨ Provide/improve support for units
aiidateam/qe-tools#106 · opened on Oct 7, 2025
📚 Notes to document/fix/consider/move
aiidateam/qe-tools#105 · opened on Oct 7, 2025
🔎 Track other QE Python packages
aiidateam/qe-tools#97 · opened on Oct 4, 2025
Reduce list of dependencies to a minimum, or add optional dependencies
aiidateam/qe-tools#83 · opened on Apr 16, 2025
1
Constructing cell from parameters
aiidateam/qe-tools#61 · opened on May 1, 2022
Empty line after ATOMIC_SPECIES makes the parser fail
aiidateam/qe-tools#52 · opened on Feb 2, 2021
1
Add README as long_description in setup.py
aiidateam/qe-tools#47 · opened on Jun 19, 2020
Check and update docstrings
aiidateam/qe-tools#45 · opened on Jun 15, 2020 · v2.0
Slight inconsistencies in physical constants
aiidateam/qe-tools#25 · opened on Aug 28, 2019 · v2.0
9
Exponentially-slow regex
aiidateam/qe-tools#15 · opened on Oct 3, 2018
2