aiidateam qe-tools issues

aiidateam / qe-tools

A set of useful tools for Quantum ESPRESSO

MIT License

28 stars 13 forks source link

issues

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Release/2.3.0

#77 mbercx opened 1 month ago
0
Added the the Hartree and Bohr value in SI, and defined the atomic units to GPa conversion.

#76 Minotakm closed 1 month ago
0
Pin `pytest~=7.0`

#75 edan-bainglass closed 5 months ago
0
Add missing import path for `extractors`

#74 edan-bainglass closed 5 months ago
5
Add marda-extractors support for PW and CP input files

#73 edan-bainglass closed 5 months ago
1
Fix the regex `NUMBER_PATTERN` in _input_base.py

#72 singularitti closed 8 months ago
1
Support integer cell params

#71 eimrek closed 8 months ago
1
Release `v2.1.0`

#70 sphuber closed 9 months ago
0
Dependencies: Update `pylint~=2.16.0`

#69 sphuber closed 9 months ago
1
Dependencies: Add support for Python 3.10 and 3.11

#68 sphuber closed 9 months ago
1
Dependencies: Drop support for Python 3.6 and 3.7

#67 sphuber closed 9 months ago
0
Devops: Update the `setup-python` action for CI and CD

#66 sphuber closed 9 months ago
0
Allow for emtpy strings in `str2val`

#65 sphuber closed 9 months ago
1
Release/2.0.0

#64 sphuber closed 1 year ago
1
DevOps: various improvements off package structure

#63 sphuber closed 1 year ago
0
Switch to `pyproject.toml` and set up CD action

#62 mbercx closed 1 year ago
6
Constructing cell from parameters

#61 t-reents opened 2 years ago
0
Bump version to `2.0.0rc2`.

#60 greschd closed 3 years ago
0
Remove Travis CI configuration.

#59 greschd closed 3 years ago
1
Drop Python 3.5 compatibility, add Python 3.9 to test matrix

#58 greschd closed 3 years ago
0
Add GitHub actions CI

#57 greschd closed 3 years ago
3
Run pre-commit on all files in Travis check.

#56 greschd closed 3 years ago
2
Update pytest-cases dependency to `~=3.2`.

#55 greschd closed 3 years ago
0
Move CI from Travis to GHA

#54 greschd closed 3 years ago
0
Add consistency check in the ATOMIC_SPECIES card block

#53 elsapassaro closed 3 years ago
5
Empty line after ATOMIC_SPECIES makes the parser fail

#52 giovannipizzi opened 3 years ago
1
Parsing PW input file

#51 hududed closed 8 months ago
4
Update pytest-cases usage to 2.X interface.

#50 greschd closed 3 years ago
0
Update or pin pytest-cases

#49 greschd closed 3 years ago
0
When set qetools as the parser for qeinputgenerator, the generated input file for pwscf always use this setting: calculation = 'scf'.

#48 hongyi-zhao closed 3 years ago
5
Add README as long_description in setup.py

#47 greschd opened 4 years ago
0
Update version number to 2.0.0rc1.

#46 greschd closed 4 years ago
2
Check and update docstrings

#45 greschd opened 4 years ago
0
Add (minimal) documentation build

#44 greschd opened 4 years ago
0
Separate public / private interface.

#43 greschd closed 4 years ago
2
Structure of Qe/Pw/CpInputFile

#42 greschd closed 4 years ago
5
Clearly define public vs. private interface

#41 greschd closed 4 years ago
8
Remove 'file' input variant in get_structure_from_qeinput.

#40 greschd closed 4 years ago
1
Change version to 2.0.0 release candidate 1.

#39 greschd closed 4 years ago
1
Fix OLD version of ibrav=-13.

#38 greschd closed 4 years ago
0
ibrav -13 is incorrect

#37 greschd closed 4 years ago
3
Add utility to convert cell into parameters.

#36 greschd closed 4 years ago
7
Add handling for ibrav=91/-13 to 'cell_from_parameters'.

#35 greschd closed 4 years ago
1
Add prospector and mypy to pre-commit

#34 greschd closed 4 years ago
0
Simplify parser __init__ interface.

#33 greschd closed 4 years ago
0
Remove Python2 support

#32 greschd closed 4 years ago
1
Drop py2 support?

#31 greschd closed 4 years ago
10
Merge v1.1.4 back in the develop branch

#30 giovannipizzi closed 4 years ago
0
Release v1.1.4

#29 giovannipizzi closed 4 years ago
0
Missing 'valid_ibrav' values in get_cell_from_parameters

#28 greschd closed 4 years ago
4