Commits · master · David Böhme / inq · GitLab

Jul 10, 2024
- Merge branch 'improved_simulation_output' into 'master' · afee6072
  Xavier Andrade authored Jul 10, 2024
  afee6072
Jul 09, 2024
- Removed stray call to deleted function info. · b06f8ba2
  Xavier Andrade authored Jul 09, 2024
  
  b06f8ba2
- Merge branch 'species_command' into 'master' · 93b77fba
  Xavier Andrade authored Jul 09, 2024
  93b77fba
- Merge branch 'terminal_output_for_species' into 'master' · 09209ded
  Xavier Andrade authored Jul 09, 2024
  09209ded
- Improve the output for KS states. · c45b36b5
  Xavier Andrade authored Jul 09, 2024
  
  c45b36b5
- Move data members of ks_state to the beginning of the class. · fd86344a
  Xavier Andrade authored Jul 09, 2024
  
  fd86344a
- Removed the info function from ks_states. · ba943dd4
  Xavier Andrade authored Jul 09, 2024
  
  ba943dd4
- Improve the basis set output. · 7a651045
  Xavier Andrade authored Jul 09, 2024
  
  7a651045
- Add a new line at the end of species_set output. · d7063288
  Xavier Andrade authored Jul 09, 2024
  
  d7063288
- Print all the system information at once. · e10c72a9
  Xavier Andrade authored Jul 09, 2024
  
  e10c72a9
- Only print the default pseudo set if it is used by any species. · f166ed11
  Xavier Andrade authored Jul 09, 2024
  
  f166ed11
- Print the list of species at the beginning of a run. · 57d9bfdc
  Xavier Andrade authored Jul 09, 2024
  
  57d9bfdc
- Only set pseudo_set or pseudo_file at the same time. · 0008bf19
  Xavier Andrade authored Jul 09, 2024
  
  0008bf19
- Add a subcommand to set the pseudopotential for a species. · 15b055f3
  Xavier Andrade authored Jul 09, 2024
  
  15b055f3
- Add a function to set the mass of a species. · 64652737
  Xavier Andrade authored Jul 09, 2024
  
  64652737
- Add a string_to_species function. · 971803dc
  Xavier Andrade authored Jul 09, 2024
  
  971803dc
- Add a function to get the pseudo_set object. · efca3148
  Xavier Andrade authored Jul 09, 2024
  
  efca3148
Jul 08, 2024
- Add a function to set pseudopotential set for an individual species. · 765a2088
  Xavier Andrade authored Jul 08, 2024
  
  765a2088
- Add a non const version of [] in species_set. · 6a206868
  Xavier Andrade authored Jul 08, 2024
  
  6a206868
- Make member functions modify and return. · 20bf51f0
  Xavier Andrade authored Jul 08, 2024
  
  20bf51f0
- Added the `species add` command. · 64a0520d
  Xavier Andrade authored Jul 08, 2024
  
  64a0520d
- Add a command to list the available pseudopotential sets. · fbaf57d4
  Xavier Andrade authored Jul 08, 2024
  
  fbaf57d4
- Updates pseudopod: new version can list the pseudopotential sets. · 11f38970
  Xavier Andrade authored Jul 08, 2024
  
  11f38970
- Add commands to query and set the default pseudopotential set. · eab443ca
  Xavier Andrade authored Jul 08, 2024
  
  eab443ca
- Added a species command. · fa63c521
  Xavier Andrade authored Jul 07, 2024
  
  fa63c521
- Save and load the species_list with the ions. · 4a44710f
  Xavier Andrade authored Jul 07, 2024
  
  4a44710f
Jul 07, 2024
- Terminal output of species_set. · 871cd552
  Xavier Andrade authored Jul 07, 2024
  
  871cd552
- Terminal output of species. · 58ae4d65
  Xavier Andrade authored Jul 07, 2024
  
  58ae4d65
- Merge branch 'species_save_and_load' into 'master' · adfb36c9
  Xavier Andrade authored Jul 07, 2024
  adfb36c9
- Merge branch 'pseudo_set_in_species' into 'master' · 387ada4d
  Xavier Andrade authored Jul 07, 2024
  387ada4d
- Save and load for species_set. · 19258122
  Xavier Andrade authored Jul 07, 2024
  
  19258122
- Allow a function to process the elements in save_container. · ad1512e2
  Xavier Andrade authored Jul 07, 2024
  
  ad1512e2
- Implement save and load for species. · cd6ad303
  Xavier Andrade authored Jul 07, 2024
  
  cd6ad303
- Add tests for the pseudopotentials set option in species. · b0dde311
  Xavier Andrade authored Jul 06, 2024
  
  b0dde311
- Use the defined pseudo potential set. · 6b8a396a
  Xavier Andrade authored Jul 06, 2024
  
  6b8a396a
- * Allow the option to specify a pseudopotential set in the species. · fedf4c28
  Xavier Andrade authored Jul 06, 2024
  fedf4c28
- Merge branch 'pseudopotential_set_interface' into 'master' · f00fd4bb
  Xavier Andrade authored Jul 07, 2024
  f00fd4bb
Jul 06, 2024
- Update pseudopod to fix compiler warning. · 4b18fafb
  Xavier Andrade authored Jul 06, 2024
  
  4b18fafb
- The duplicated element test for atomic potential doesn't make sense anymore. · 80a42089
  Xavier Andrade authored Jul 06, 2024
  
  80a42089
- Use pseudo::set_id instead of pseudo::set. · 002d9702
  Xavier Andrade authored Jul 06, 2024
  
  002d9702