Fix: fixed io.traj_file.api.calculate_frames_of_trajectory_file

[97gamjak]

Now also build_nep is working again

[codecov[bot]]

Codecov Report

All modified and coverable lines are covered by tests :white_check_mark:

Project coverage is 85.82%. Comparing base (6c86e15) to head (90c46a9).

Additional details and impacted files

```diff @@ Coverage Diff @@ ## main #101 +/- ## ========================================== + Coverage 85.78% 85.82% +0.03% ========================================== Files 125 125 Lines 5003 5003 ========================================== + Hits 4292 4294 +2 + Misses 711 709 -2 ``` | [Flag](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/101/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/101/flags?src=pr&el=flag&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse) | `85.82% <100.00%> (+0.03%)` | :arrow_up: | | [Files](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/101?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/io/traj\_file/api.py](https://app.codecov.io/gh/MolarVerse/PQAnalysis/pull/101?src=pr&el=tree&filepath=PQAnalysis%2Fio%2Ftraj_file%2Fapi.py&utm_medium=referral&utm_source=github&utm_content=comment&utm_campaign=pr+comments&utm_term=MolarVerse#diff-UFFBbmFseXNpcy9pby90cmFqX2ZpbGUvYXBpLnB5) | `82.60% <100.00%> (+8.69%)` | :arrow_up: |

[github-actions[bot]]

PYLINT REPORT

Your code has been rated at 9.53/10 (previous run: 9.52/10, +0.01)

Full report

Raw metrics =========== |type |number |% |previous |difference | |----------|-------|------|---------|-----------| |code |7874 |39.92 |7874 |= | |docstring |8660 |43.90 |8660 |= | |comment |270 |1.37 |270 |= | |empty |2922 |14.81 |2922 |= | 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 |14 |14 |14 | |error |30 |31 |31 | % errors / warnings by module ============================= |module |error |warning |refactor |convention | |--------------------------------------------------------|------|--------|---------|-----------| |PQAnalysis.io.topology_file.topology_file_reader |70.00 |0.00 |0.00 |0.00 | |PQAnalysis.io.nep.nep_writer |13.33 |0.00 |15.69 |100.00 | |PQAnalysis.io.traj_file.frame_reader |6.67 |0.00 |3.92 |0.00 | |PQAnalysis |3.33 |7.14 |0.00 |0.00 | |PQAnalysis.io.input_file_reader.input_file_parser |3.33 |0.00 |1.96 |0.00 | |PQAnalysis.io.gen_file.gen_file_reader |3.33 |0.00 |0.00 |0.00 | |PQAnalysis.atomic_system.atomic_system |0.00 |14.29 |11.76 |0.00 | |PQAnalysis.topology.__init__ |0.00 |14.29 |0.00 |0.00 | |PQAnalysis.tools.traj_to_com_traj |0.00 |14.29 |0.00 |0.00 | |PQAnalysis.io.moldescriptor_reader |0.00 |14.29 |0.00 |0.00 | |PQAnalysis.utils.custom_logging |0.00 |7.14 |0.00 |0.00 | |PQAnalysis.io.write_api |0.00 |7.14 |0.00 |0.00 | |PQAnalysis.io.input_file_reader.pq.output_files |0.00 |7.14 |0.00 |0.00 | |PQAnalysis.core.api |0.00 |7.14 |0.00 |0.00 | |PQAnalysis.atomic_system._decorators |0.00 |7.14 |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 | |fixme |10 | |inconsistent-return-statements |9 | |too-many-locals |3 | |too-complex |3 | |duplicate-code |3 | |unused-import |2 | |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 | |arguments-differ |1 |

[97gamjak]

closes #100