Commits · devel · Thomas Durrant / dl-poly

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Nov 15, 2024
- Move cor data out of table · ba920b0d
  Harvey Devereux authored Nov 15, 2024 and Alin Marin Elena committed Nov 15, 2024
  
  ba920b0d
Nov 14, 2024
- Chemshell shells · be2e26cc
  Thomas Durrant authored Nov 14, 2024 and Alin Marin Elena committed Nov 14, 2024
  
  be2e26cc
Nov 13, 2024
- Delete kinds.mod · 5d6f6099
  Harvey Devereux authored Oct 14, 2024 and Alin Marin Elena committed Nov 13, 2024
  
  5d6f6099
Oct 17, 2024
- Error message if field's atom count inconsistent with CONFIG · 758320b5
  Harvey Devereux authored Oct 17, 2024
  
  758320b5
Sep 18, 2024
- Add individual correlation freqeuncies · 99ac2c22
  Harvey Devereux authored Sep 18, 2024 and Alin Marin Elena committed Sep 18, 2024
  
  99ac2c22
Sep 03, 2024
- Update to ctests · 139326f9
  Benjamin Speake authored Sep 03, 2024 and Alin Marin Elena committed Sep 03, 2024
  
  139326f9
- Fix latexpdf documentation · 9e134eaf
  Harvey Devereux authored Sep 03, 2024 and Alin Marin Elena committed Sep 03, 2024
  
  9e134eaf
Aug 20, 2024
- Adds elastic constants from stress fluctuations · 04f6de3c
  Harvey Devereux authored Aug 20, 2024 and Alin Marin Elena committed Aug 20, 2024
  
  04f6de3c
Aug 13, 2024
- Refactor correlation control parsing · 2188df44
  Harvey Devereux authored Aug 09, 2024 and Alin Marin Elena committed Aug 13, 2024
  
  2188df44
- Correlate values in STATIS · 8b727cfa
  Harvey Devereux authored Aug 13, 2024 and Alin Marin Elena committed Aug 13, 2024
  
  8b727cfa
Aug 06, 2024
- hash_table::get_keys returns all used keys · f957880a
  Harvey Devereux authored Aug 06, 2024 and Alin Marin Elena committed Aug 06, 2024
  
  f957880a
Aug 05, 2024
- Correlate complex values internally to support Real and Complex observables · 91fa24f3
  Harvey Devereux authored Aug 05, 2024 and Alin Marin Elena committed Aug 05, 2024
  
  91fa24f3
Jul 03, 2024
- Adds 2nd derivatives to vdw · 1234d64b
  Harvey Devereux authored Jul 03, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  1234d64b
- Make temperature a required parameter · 1c2a5b94
  Harvey Devereux authored Jul 02, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  1c2a5b94
- Fixes write_control_param_help · eed6e207
  Harvey Devereux authored Jul 03, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  eed6e207
- Cycle through hash table once · ef385343
  Harvey Devereux authored Jul 03, 2024 and Alin Marin Elena committed Jul 03, 2024
  
  ef385343
Jul 01, 2024
- Refactor correlations to be stored in a hash table · 80005bf6
  Harvey Devereux authored Jul 01, 2024 and Alin Marin Elena committed Jul 01, 2024
  
  80005bf6
Jun 19, 2024
- Fix currents, separate by species, add yaml output option · 61875b79
  Harvey Devereux authored Jun 19, 2024 and Alin Marin Elena committed Jun 19, 2024
  
  61875b79
- statistic_accumulator Type to operate as a stack as sumval etc do · 11a08371
  Harvey Devereux authored Jun 19, 2024 and Alin Marin Elena committed Jun 19, 2024
  
  11a08371
Jun 10, 2024
- fix zbl -dU/dr (gamma) term · 506e012e
  Harvey Devereux authored Jun 10, 2024 and Alin Marin Elena committed Jun 10, 2024
  
  506e012e
Jun 06, 2024
- Add io file currents, fix kpoints io crash · 828bbf70
  Harvey Devereux authored Jun 06, 2024 and Alin Marin Elena committed Jun 06, 2024
  
  828bbf70
- Call destroy_units() to avoid leaked memory · e84a6eaa
  Harvey Devereux authored Jun 06, 2024 and Alin Marin Elena committed Jun 06, 2024
  
  e84a6eaa
Jun 04, 2024
- Fix typo in python update script · f808c087
  Harvey Devereux authored Jun 04, 2024 and Alin Marin Elena committed Jun 04, 2024
  
  f808c087
- Only allocate coordlist when the option is selected · d1e7a96c
  Harvey Devereux authored Jun 04, 2024 and Alin Marin Elena committed Jun 04, 2024
  
  d1e7a96c
May 24, 2024
- Correlations track individual observable components · f98ab9ae
  Harvey Devereux authored May 24, 2024 and Alin Marin Elena committed May 24, 2024
  
  f98ab9ae
- Fix ci python update · 6c63c06f
  Harvey Devereux authored May 24, 2024 and Alin Marin Elena committed May 24, 2024
  
  6c63c06f
May 23, 2024
- Fix documentation build job · e4722230
  Harvey Devereux authored May 23, 2024 and Alin Marin Elena committed May 23, 2024
  
  e4722230
May 17, 2024
- Use dlpoly-py based test framework in DL_POLY · 8b2d2205
  Harvey Devereux authored May 17, 2024 and Alin Marin Elena committed May 17, 2024
  
  8b2d2205
May 02, 2024
- Add io_file_heatflux option, move pp setup/result in stats · 7984740e
  Harvey Devereux authored May 02, 2024 and Alin Marin Elena committed May 02, 2024
  
  7984740e
- Defaults to Release build type, or previously set value · a5060021
  Harvey Devereux authored Apr 30, 2024 and Alin Marin Elena committed May 02, 2024
  
  a5060021
Apr 25, 2024
- Fix deadlinks in the README · 6080a842
  Harvey Devereux authored Apr 25, 2024
  
  6080a842
Apr 22, 2024
- Fixes performance issues with heatflux and spme · feba016f
  Harvey Devereux authored Apr 22, 2024 and Alin Marin Elena committed Apr 22, 2024
  
  feba016f
Apr 18, 2024
- Fixes formating of vector params for python dump · e03c7f42
  Harvey Devereux authored Apr 18, 2024 and Alin Marin Elena committed Apr 18, 2024
  
  e03c7f42
- removes a stray write in ffield · 4af5d6af
  Harvey Devereux authored Apr 04, 2024 and Alin Marin Elena committed Apr 18, 2024
  
  4af5d6af
- fix some formatting in FIELD docs · 776879de
  Harvey Devereux authored Mar 21, 2024 and Alin Marin Elena committed Apr 18, 2024
  
  776879de
- Support > 10 digit integers in write_config · 13fad0e9
  Harvey Devereux authored Apr 18, 2024 and Alin Marin Elena committed Apr 18, 2024
  
  13fad0e9
Apr 05, 2024
- If CMAKE_BUILD_TYPE not defined set as Release · 228adcd2
  Harvey Devereux authored Apr 05, 2024 and Alin Marin Elena committed Apr 05, 2024
  
  228adcd2
Apr 04, 2024
- ttm_boundary_heat_flux sets a float so data type should be DATA_FLOAT · afbc8f93
  Harvey Devereux authored Apr 04, 2024 and Alin Marin Elena committed Apr 04, 2024
  
  afbc8f93
Mar 19, 2024
- Move strict checks to pre-field parsing · f5bc775e
  Jacob Wilkins authored Jan 16, 2024 and Alin Marin Elena committed Mar 19, 2024
  
  f5bc775e
Mar 18, 2024
- resolves some documentation formatting errors · 99a7a807
  Harvey Devereux authored Mar 18, 2024 and Alin Marin Elena committed Mar 18, 2024
  
  99a7a807