First release of 2023. Version with major changes

[sblisesivdin]

This is the first release of 2023. And this release has major changes that make it incompatible with the previous versions. With time, gpawsolve.py and asapsolve.py use many variables in it and in input files. However, it does not have a proper naming convention for these variables. Also, some of the variable names are misleading the user. From this version, gpawsolve.py will use a special Snake_case (the first letter of each variable is capitalized) variable for the input file variables usage. The special naming of the variable makes it easy to separate these variables from Pythonic variables which are mostly written as snake_case or CamelCase. Please use this version for your new calculations. Old inputs will not work.

Also, the DOS calculation part is changed completely. It is now using RawPDOS calculations to calculate and draw DOS, PDOS, and RawPDOS values.

We kindly ask you to help us with your issues and pull requests. We have only one rule, try to keep it simple for broad-spectrum users.

Thank you for trying and helping to gpaw-tools to make it better.

Development version

• DOS calculation part is changed completely. All calculations for DOS, PDOS, and RawPDOS are done with RawPDOS.
• New variable is added: DOS_convergence.
• The variables used in asapsolve.py is also changed. From this version, asapsolve.py will use a special Snake_case (the first letter of each variable is capitalized) variable for the input file variables usage.Variable that are affected are: Manualpbc -> Manual_PBC, pbcmanual -> PBC_constraints, PotentialUsed -> OpenKIM_potential, SolveDoubleElementProblem -> Solve_double_element_problem.
• Correction of the creating output file that writes spacegroup and special points to the wrong folder.
• Making the do_all_examples.sh script executable.
• Wrong usage of GW calculation type in gg.py is corrected.
• All new variable changes are corrected and new variables are added to gg.py.
• simple_benchmark2021.py is simplified and renamed as simple_benchmark2023.py.
• With time, gpawsolve.py uses many variables in it and in input files. However, it does not have a proper naming convention for these variables. Also, some of the variable names are misleading the user. From this version, gpawsolve.py will use a special Snake_case (the first letter of each variable is capitalized) variable for the input file variables usage. Variables that are affected: mode -> Mode, fmaxval -> Max_F_tolerance, whichstrain -> Relax_cell, cut_off_energy -> Cut_off_energy, kpts_density -> Ground_kpts_dens, kpts_x -> Ground_kpts_x, kpts_y -> Ground_kpts_y, kpts_z -> Ground_kpts_y, gpts_density -> Ground_gpts_dens, gpts_x -> Ground_gpts_x, gpts_y -> Ground_gpts_y, gpts_z -> Ground_gpts_z, Hubbard -> Setup_params, band_path -> Band_path, band_npoints -> Band_npoints, gridref -> Refine_grid energy_max -> Energy_max, GWtype -> GW_type, GWkpoints -> GW_kpoints_list, GWtruncation -> GW_truncation, GWcut_off_energy -> GW_cut_off_energy, GWbandVB -> GW_valence_band_no, GWbandCB -> GW_conduction_band_no, GWppa -> GW_PPA, GWq0correction -> GW_q0_correction, GWnblock -> GW_nblocks_max, GWbandinterpolation -> GW_interpolate_band, opttype -> Opt_calc_type, optshift -> Opt_shift_en, optBSEvb -> Opt_BSE_valence, optBSEcb -> Opt_BSE_conduction, optBSEminEn -> Opt_BSE_min_en, optBSEmaxEn -> Opt_BSE_max_en, optBSEnumdata -> Opt_BSE_num_of_data, num_of_bands -> Opt_num_of_bands, optFDsmear -> Opt_FD_smearing, opteta -> Opt_eta, optdomega0 -> Opt_domega0, optomega2 -> Opt_omega2, optecut -> Opt_cut_of_energy, optnblocks -> Opt_nblocks, MPIcores -> MPI_cores
• find3Dmin.py A script that draws a 3D contour plot of E vs. lattice-params and shows the minimum datapoint using the optimize_latticeparam.py's output, is added.

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This discussion was created from the release First release of 2023. Version with major changes.