Tests for rest of the tool functions - #44
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| return {'band_gap': plot_output['band_gap'], | ||
| 'band_output_dir': Path(work_path).absolute(), | ||
| 'band_calc_dir': Path(work_path).absolute(), |
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I consider that we should highlight the change of input and output for any @mcp.tool function
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I agree with you.
In this pull request, two modifications about return value were made . This modification in abacus_cal_band is for aligning keys in returned dictionary in pyatb and nscf mode.
Another modification is in abacus_vibration_analysis, which merges two return keys, real_frequencies and imaginary_frequencies, into one key, where imaginary frequencies is represented by real negative values now.
These modifications, along with tests, were made for improving stability and reducing bugs in @mcp.tool functions. Upgrade to v0.2 is expected for later bemchmarks on different platforms.
| md_tfirst = 300) | ||
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| self.assertIsInstance(outputs['md_work_path'], get_path_type()) | ||
| self.assertIsInstance(outputs['md_traj_file'], get_path_type()) |
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Please add more the correctness checking of the results, such as normal_end, steps number.
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Normal_end and number of frames contained in the trajectory to the return value of abacus_run_md and corresponding tests are added.
…eturned traj file in the return value of tool function abacus_run_md
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