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votca 2025.1-2
  • links: PTS, VCS
  • area: main
  • in suites: forky, sid
  • size: 132,420 kB
  • sloc: xml: 345,964; cpp: 80,067; python: 15,957; sh: 4,580; perl: 2,169; javascript: 202; makefile: 34

Folder: inverse

d .. (parent)
- - rw-r--r-- 960 CMakeLists.txt
- - rw-r--r-- 5,653 CsgFunctions.pm
- - rw-r--r-- 9,189 CsgSimplex.pm
- - rwxr-xr-x 2,611 add_POT.pl
- - rwxr-xr-x 995 add_pot_generic.sh
- - rwxr-xr-x 2,600 calc_density_generic.sh
- - rwxr-xr-x 1,516 calc_kbint.sh
- - rwxr-xr-x 2,639 calc_pressure_gromacs.sh
- - rwxr-xr-x 1,202 calc_pressure_lammps.sh
- - rwxr-xr-x 5,045 calc_rdf_generic.sh
- - rwxr-xr-x 2,092 calc_target_rdf_generic.sh
- - rwxr-xr-x 4,985 check_csg_xml.py
- - rwxr-xr-x 984 clean_generic.sh
- - rwxr-xr-x 4,834 cma_processor.py
- - rwxr-xr-x 1,429 convergence_check_default.sh
- - rw-r--r-- 8,673 csg_table
- - rwxr-xr-x 2,076 dist_adjust.pl
- - rwxr-xr-x 4,123 dist_boltzmann_invert.pl
- - rwxr-xr-x 821 dummy.sh
- - rwxr-xr-x 36,453 functions_common.sh
- - rwxr-xr-x 2,070 functions_dlpoly.sh
- - rwxr-xr-x 1,547 functions_genericsim.sh
- - rwxr-xr-x 4,899 functions_gromacs.sh
- - rwxr-xr-x 42,493 iie.py
- - rwxr-xr-x 2,410 imc_stat_generic.sh
- - rwxr-xr-x 1,129 initialize_step_generic.sh
- - rwxr-xr-x 2,100 initialize_step_genericsim.sh
- - rwxr-xr-x 1,373 initialize_step_optimizer.sh
- - rwxr-xr-x 1,386 initialize_step_re.sh
- - rwxr-xr-x 11,345 inverse.sh
- - rwxr-xr-x 3,423 kbibi_ramp_correction.pl
- - rwxr-xr-x 1,626 lj_126.pl
- - rwxr-xr-x 3,410 merge_tables.pl
- - rwxr-xr-x 2,089 optimizer_parameters_to_potential.sh
- - rwxr-xr-x 1,981 optimizer_prepare_state.sh
- - rwxr-xr-x 2,194 optimizer_state_to_mapping.sh
- - rwxr-xr-x 1,447 optimizer_state_to_potentials.sh
- - rwxr-xr-x 2,159 optimizer_target_density.sh
- - rwxr-xr-x 1,607 optimizer_target_pressure.sh
- - rwxr-xr-x 2,469 optimizer_target_rdf.sh
- - rwxr-xr-x 841 post_add.sh
- - rwxr-xr-x 1,610 post_add_single.sh
- - rwxr-xr-x 936 post_update_generic.sh
- - rwxr-xr-x 1,620 post_update_generic_single.sh
- - rwxr-xr-x 1,420 post_update_re_single.sh
- - rwxr-xr-x 1,240 postadd_acc_convergence.sh
- - rwxr-xr-x 2,715 postadd_average.sh
- - rwxr-xr-x 1,282 postadd_compress.sh
- - rwxr-xr-x 4,464 postadd_convergence.sh
- - rwxr-xr-x 977 postadd_copyback.sh
- - rwxr-xr-x 982 postadd_dummy.sh
- - rwxr-xr-x 1,801 postadd_overwrite.sh
- - rwxr-xr-x 2,933 postadd_plot.sh
- - rwxr-xr-x 1,024 postadd_shift.sh
- - rwxr-xr-x 1,271 postadd_smooth_at_cut_off.sh
- - rwxr-xr-x 1,634 postupd_addlj.sh
- - rwxr-xr-x 3,604 postupd_cibi_correction.sh
- - rwxr-xr-x 1,284 postupd_extrapolate.sh
- - rwxr-xr-x 2,213 postupd_ibi.sh
- - rwxr-xr-x 4,580 postupd_kbibi_correction.sh
- - rwxr-xr-x 3,655 postupd_pressure.sh
- - rwxr-xr-x 1,157 postupd_scale.sh
- - rwxr-xr-x 1,311 postupd_smooth.sh
- - rwxr-xr-x 1,563 postupd_splinesmooth.sh
- - rwxr-xr-x 3,892 potential_extrapolate.sh
- - rwxr-xr-x 2,753 potential_shift.pl
- - rwxr-xr-x 5,072 potential_to_dlpoly.sh
- - rwxr-xr-x 3,070 potential_to_generic.sh
- - rwxr-xr-x 5,427 potential_to_gromacs.sh
- - rwxr-xr-x 5,352 potential_to_lammps.sh
- - rwxr-xr-x 975 potentials_to_dlpoly.sh
- - rwxr-xr-x 1,098 potentials_to_generic.sh
- - rwxr-xr-x 1,068 pre_update_re.sh
- - rwxr-xr-x 1,900 prepare_generic.sh
- - rwxr-xr-x 4,139 prepare_generic_single.sh
- - rwxr-xr-x 3,727 prepare_iie.sh
- - rwxr-xr-x 1,663 prepare_imc.sh
- - rwxr-xr-x 1,336 prepare_optimizer.sh
- - rwxr-xr-x 2,305 prepare_optimizer_single.sh
- - rwxr-xr-x 1,562 prepare_re.sh
- - rwxr-xr-x 2,054 pressure_cor_simple.pl
- - rwxr-xr-x 2,845 pressure_cor_wjk.pl
- - rwxr-xr-x 2,194 resample_target.sh
- - rwxr-xr-x 2,418 run_genericsim.sh
- - rwxr-xr-x 10,334 run_gromacs.sh
- - rwxr-xr-x 5,469 simplex_downhill_processor.pl
- - rwxr-xr-x 1,046 skeleton.pl
- - rwxr-xr-x 925 skeleton.sh
- - rwxr-xr-x 2,335 start_framework.sh
- - rwxr-xr-x 3,380 table_average.sh
- - rwxr-xr-x 959 table_change_flag.sh
- - rwxr-xr-x 5,487 table_combine.pl
- - rwxr-xr-x 2,218 table_dummy.sh
- - rwxr-xr-x 6,799 table_extrapolate.pl
- - rwxr-xr-x 3,946 table_functional.sh
- - rwxr-xr-x 1,934 table_get_value.pl
- - rwxr-xr-x 5,180 table_integrate.pl
- - rwxr-xr-x 3,278 table_linearop.pl
- - rwxr-xr-x 2,110 table_scale.pl
- - rwxr-xr-x 1,751 table_smooth.pl
- - rwxr-xr-x 2,433 table_smooth_at_cut_off.py
- - rwxr-xr-x 1,841 table_switch_border.pl
- - rwxr-xr-x 5,940 table_to_tab.pl
- - rwxr-xr-x 3,910 table_to_xvg.pl
- - rwxr-xr-x 2,247 tables_jackknife.pl
- - rwxr-xr-x 1,208 tag_file.sh
- - rwxr-xr-x 1,125 update_ibi.sh
- - rwxr-xr-x 3,344 update_ibi_pot.pl
- - rwxr-xr-x 1,857 update_ibi_single.sh
- - rwxr-xr-x 4,470 update_iie.sh
- - rwxr-xr-x 1,769 update_imc.sh
- - rwxr-xr-x 2,042 update_imc_single.sh
- - rwxr-xr-x 2,851 update_optimizer.sh
- - rwxr-xr-x 1,808 update_optimizer_single.sh
- - rwxr-xr-x 2,591 update_re.sh