Release 1.0.6

[codecov[bot]]

Codecov Report

Attention: Patch coverage is 98.36066% with 1 lines in your changes are missing coverage. Please review.

Project coverage is 80.72%. Comparing base (820a3dc) to head (13d763e). Report is 8 commits behind head on main.

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #76 +/- ## ========================================== + Coverage 80.57% 80.72% +0.14% ========================================== Files 122 123 +1 Lines 4901 4944 +43 ========================================== + Hits 3949 3991 +42 - Misses 952 953 +1 ``` | [Flag](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76/flags?src=pr&el=flags&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [unittests](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | `80.72% <98.36%> (+0.14%)` | :arrow_up: | | [Files](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?dropdown=coverage&src=pr&el=tree&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | Coverage Δ | | |---|---|---| | [PQAnalysis/atomic\_system/atomic\_system.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?src=pr&el=tree&filepath=PQAnalysis%2Fatomic_system%2Fatomic_system.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9hdG9taWNfc3lzdGVtL2F0b21pY19zeXN0ZW0ucHk=) | `73.96% <100.00%> (+0.63%)` | :arrow_up: | | [PQAnalysis/core/cell/cell.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?src=pr&el=tree&filepath=PQAnalysis%2Fcore%2Fcell%2Fcell.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9jb3JlL2NlbGwvY2VsbC5weQ==) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/traj/trajectory.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?src=pr&el=tree&filepath=PQAnalysis%2Ftraj%2Ftrajectory.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy90cmFqL3RyYWplY3RvcnkucHk=) | `99.14% <100.00%> (+0.01%)` | :arrow_up: | | [PQAnalysis/types.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?src=pr&el=tree&filepath=PQAnalysis%2Ftypes.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy90eXBlcy5weQ==) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/utils/math.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?src=pr&el=tree&filepath=PQAnalysis%2Futils%2Fmath.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy91dGlscy9tYXRoLnB5) | `100.00% <100.00%> (ø)` | | | [PQAnalysis/topology/shake\_topology.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/76?src=pr&el=tree&filepath=PQAnalysis%2Ftopology%2Fshake_topology.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy90b3BvbG9neS9zaGFrZV90b3BvbG9neS5weQ==) | `98.71% <96.29%> (-1.29%)` | :arrow_down: |

[github-actions[bot]]

PYLINT REPORT

Your code has been rated at 9.53/10 (previous run: 9.53/10, +0.00)

Full report

Raw metrics =========== |type |number |% |previous |difference | |----------|-------|------|---------|-----------| |code |7809 |39.96 |7809 |= | |docstring |8598 |44.00 |8598 |= | |comment |265 |1.36 |265 |= | |empty |2870 |14.69 |2870 |= | Duplication =========== | |now |previous |difference | |-------------------------|------|---------|-----------| |nb duplicated lines |0 |0 |0 | |percent duplicated lines |0.000 |0.000 |= | Messages by category ==================== |type |number |previous |difference | |-----------|-------|---------|-----------| |convention |1 |1 |1 | |refactor |51 |51 |51 | |warning |10 |10 |10 | |error |31 |31 |31 | % errors / warnings by module ============================= |module |error |warning |refactor |convention | |--------------------------------------------------------|------|--------|---------|-----------| |PQAnalysis.io.topology_file.topology_file_reader |67.74 |0.00 |0.00 |0.00 | |PQAnalysis.io.nep.nep_writer |12.90 |0.00 |15.69 |100.00 | |PQAnalysis.io.traj_file.frame_reader |6.45 |0.00 |3.92 |0.00 | |PQAnalysis |3.23 |10.00 |0.00 |0.00 | |PQAnalysis.io.input_file_reader.input_file_parser |3.23 |0.00 |1.96 |0.00 | |PQAnalysis.io.traj_file.api |3.23 |0.00 |0.00 |0.00 | |PQAnalysis.io.gen_file.gen_file_reader |3.23 |0.00 |0.00 |0.00 | |PQAnalysis.topology.__init__ |0.00 |20.00 |0.00 |0.00 | |PQAnalysis.tools.traj_to_com_traj |0.00 |20.00 |0.00 |0.00 | |PQAnalysis.io.moldescriptor_reader |0.00 |20.00 |0.00 |0.00 | |PQAnalysis.atomic_system.atomic_system |0.00 |10.00 |11.76 |0.00 | |PQAnalysis.io.write_api |0.00 |10.00 |0.00 |0.00 | |PQAnalysis.core.api |0.00 |10.00 |0.00 |0.00 | |PQAnalysis.io.traj_file.trajectory_reader |0.00 |0.00 |9.80 |0.00 | |PQAnalysis.tools.add_molecule |0.00 |0.00 |7.84 |0.00 | |PQAnalysis.atomic_system._properties |0.00 |0.00 |5.88 |0.00 | |PQAnalysis.analysis.rdf.rdf |0.00 |0.00 |5.88 |0.00 | |PQAnalysis.topology.topology |0.00 |0.00 |3.92 |0.00 | |PQAnalysis.topology.bonded_topology.dihedral |0.00 |0.00 |3.92 |0.00 | |PQAnalysis.core.residue |0.00 |0.00 |3.92 |0.00 | |PQAnalysis.atomic_system._standard_properties |0.00 |0.00 |3.92 |0.00 | |PQAnalysis.traj.formats |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.topology.selection |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.topology.bonded_topology.bonded_topology |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.topology.bonded_topology.bond |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.topology.bonded_topology.angle |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.io.restart_file.restart_reader |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.io.input_file_reader.pq_analysis._parse |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.io.input_file_reader.pq.pq_input_file_reader |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.io.info_file_reader |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.io.formats |0.00 |0.00 |1.96 |0.00 | |PQAnalysis.core.cell.cell |0.00 |0.00 |1.96 |0.00 | Messages ======== |message id |occurrences | |--------------------------------|------------| |possibly-used-before-assignment |30 | |too-many-arguments |18 | |too-many-instance-attributes |10 | |inconsistent-return-statements |9 | |fixme |9 | |too-many-locals |3 | |too-complex |3 | |duplicate-code |3 | |too-many-branches |2 | |unused-argument |1 | |too-many-statements |1 | |too-many-return-statements |1 | |too-many-public-methods |1 | |too-many-lines |1 | |no-member |1 |