Feature: Thermal Expansion Coefficient #107
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1. finite difference feature is implemented - new input key: temperature_points_key, finite_difference_points_key, std_points_key - new parser _parse_lists - cli and api are implemented 2. thermal expansion coefficient analysis is implemented - BoxFileReader class and Box class are implemented - new input key: box_files_key - cli and api are implemented 3. Debugging and Testing
- This feature can analyse linear and volumetric thermal expansion coefficients. - The feacture can be used either as api or as cli. - As an input temperture_points, box_files and out_file are required. - Log_file is an optional keyword. - Temperture points contain all temperatures on which the corrosponding box files are executed. - For that new keyword are defined in the `pqanalysis_input_file_reader.py`: `box_files_key`, `temperature_points_key`, `unit_key`. - The mixin funciton for box_files is implemented in the `_file_mixin.py`. - The mixin functions for `temperature_points_key` and `unit_key` are implemented in the new mixin class: `_thermal_expansion_mixin.py`. Note: the `unit_key` is not really used for the thermal expansion calculation. It is a keyword for new box class. - Further a new class Box in `box.py`in the physical_data module is introduced to store the box data: a, b, c, alpha, beta, gamma. - To read in a file.box a BoxFileReader class is introduced in `box_file_reader.py` io module. - To pares a list of floats for the tempeature_points in `_parse.py` `_parse_list`is defined. - First test for thermal_expansion module are added. - TODO: More testing, also the new introduced classes `_parse.py`, `box.py`and so on.
All tests are working.
change the box_av to boxes_avg and box_std to boxes_std so it is consistent
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I know the work is still in progress. But I have seen one important aspect that should be fixed asap: The formatting differs from the general formatting of the package. This would result in a lot more code to review than necessary: So we should solve this issue within the next days. |
…se/PQAnalysis into feature/thermal_expansion_coeff
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PYLINT REPORT Your code has been rated at 9.81/10 (previous run: 9.83/10, -0.03) Full reportRaw metrics
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