Integrate changes from the group project #9
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improve readme slightly xx
Co-authored-by: Felix Mac-Fall <[email protected]>
…ote that repre_sample_1D.py is also dependant on calc_spectrum_v2.py where repre_sample_2D.py is not.
Update repre_sample_2D.py
Added UV autoinstall dependencies for all remaining python scripts, n…
* Updated the directory path for the module * Updated the directory path for the module * Updated the directory path for the module --------- Co-authored-by: Felix Mac-Fall <[email protected]>
* Updated the directory path for the module * Updated the directory path for the module * Updated the directory path for the module * Added function to represample for direct reading, tested this in module_call.py using code to randomly generate data. Geomreduction produced output' --------- Co-authored-by: Felix Mac-Fall <[email protected]>
…ly with TDM x,y,z inputs
Removed generated files, and adjusted the package to function correctly
added comments to fully cover read_file_directly and Module_call
* Changed names and fixed naming conflicts * Basic cleanup and added acetoaldehyde molecular data * Cleaned up more * Added harmonic_samples and optfreq_mpq to acetaldehyde
* Changed the toml and way the module was called. Made sure file structuring is clean * Delete acetaldehyde/acetaldehyde.json:Zone.Identifier Not necessary * Delete uv.lock Again, not necessary * Delete acetaldehyde.json There is already a copy in acetaldehyde folder * Implemented optional dev dependencies into the toml and rebased * Ignored uv.lock --------- Co-authored-by: Fel1-x <[email protected]>
* small pytest that checks the correct amount of configurations in the subset are made, and creates random transition dipole moment components * small pytest that checks the correct amount of configurations in the subset are made, and creates random transition dipole moment components. * moved pytest into tests file * Delete test_module_call.py --------- Co-authored-by: Fel1-x <[email protected]>
* added pytest to the ci file * added workflows file, moved ci.yml inside in order to automatically run * removed src. from calling function in the pytest * Delete .github/ci.yml duplicated file
* added pytest to the ci file * added workflows file, moved ci.yml inside in order to automatically run * removed src. from calling function in the pytest * Delete .github/ci.yml duplicated file * tests for reduce geoms function and read data direct * Testing the github pytesting
* Added all authors to toml, overhauled README.md * Fixed commas in toml
Added a detailed description of what is contained in the acetaldehyde folder
Just a small tweak to README.md wording
Added a link to harmonwig repo
* added a new method to represample where oscillator strengths can be used directly * cleaned up rep_resampler, ensuring eV units are used and constants are defined. * Update src/pyneapples/rep_sampler_2d.py Co-authored-by: Daniel Hollas <[email protected]> --------- Co-authored-by: Daniel Hollas <[email protected]>
* added pytest to the ci file * added workflows file, moved ci.yml inside in order to automatically run * removed src. from calling function in the pytest * Delete .github/ci.yml duplicated file * tests for reduce geoms function and read data direct * Testing the github pytesting * Added pytest which verifies the read_data_direct_osc function correctly runs, computing the transition dipole moments and weights * Added pytest which verifies the read_data_direct_osc function correctly runs, computing the transition dipole moments and weights
… harmonwig .xyz file (#35)
danielhollas
changed the title
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WIP integrating changes from https://github.com/hamruu/PyNEAppLES_GroupProj