Commits · b0efbf393b8b862239d3b8a28706b0952e614e37 · Quantum Tinkerer / miniff

Aug 07, 2021
- readme: icon update · b0efbf39
  Artem Pulkin authored 3 years ago
  
  b0efbf39
- add icon · 9179fa61
  Artem Pulkin authored 3 years ago
  
  9179fa61
Jul 08, 2021
- Merge branch 'dev' · 920e4acd
  Artem Pulkin authored 3 years ago
  
  920e4acd
- potentials: remove obsolete get_all_parameters · cc918529
  Artem Pulkin authored 3 years ago
  
  cc918529
- potentials: use dataclasses · 25952a5a
  Artem Pulkin authored 3 years ago
  
  25952a5a
- potentials: rename functions · 51170227
  Artem Pulkin authored 3 years ago
  
  51170227
- potentials: fix performance · e270fa16
  Artem Pulkin authored 3 years ago
  
  e270fa16
Jul 07, 2021
- potentials: swap scaling implementation · af14075b
  Artem Pulkin authored 3 years ago
  
  af14075b
- potentials: use simple functions as arguments to kernel wrappers · 5e6746db
  Artem Pulkin authored 3 years ago
  
  5e6746db
- potentials: simpler routing of potential kernels · 59ed8c95
  Artem Pulkin authored 3 years ago
  
  59ed8c95
- potentials: add _prepare_buffers · 829e28d6
  Artem Pulkin authored 3 years ago
  
  829e28d6
Jul 02, 2021
- __main__: support units in yml · a81b2586
  Artem Pulkin authored 3 years ago
  
  a81b2586
Jul 01, 2021
- dyn: add ek_tolerance to nvt_vs · 732934b4
  Artem Pulkin authored 3 years ago
  
  732934b4
Jun 29, 2021
- ml_util: add an option to save cells after dynamics · 5ae52ddd
  Artem Pulkin authored 3 years ago
  
  5ae52ddd
- dyn: fix pre-relax · 3eaa61de
  Artem Pulkin authored 3 years ago
  
  3eaa61de
- ml_util: add random cell generation in workflows · 6c65df77
  Artem Pulkin authored 3 years ago
  
  6c65df77
Jun 28, 2021
- ml_util: present energy per atom when logging outstanding deltas · eed0cc57
  Artem Pulkin authored 3 years ago
  
  eed0cc57
- ml_util: update defaults · ce95ad7c
  Artem Pulkin authored 3 years ago
  
  ce95ad7c
- ml_util: fix logging tensor location errors · ee0cf376
  Artem Pulkin authored 3 years ago
  
  ee0cf376
- ml_util: verbose logging in init_nn · b90c4617
  Artem Pulkin authored 3 years ago
  
  b90c4617
- dyn: docstring · 13888188
  Artem Pulkin authored 3 years ago
  
  13888188
Jun 25, 2021
- ml_util: log most outstanding error values · 954a4d9e
  Artem Pulkin authored 3 years ago
  
  954a4d9e
- ml_util: fix format in logging · e7a45aae
  Artem Pulkin authored 3 years ago
  
  e7a45aae
- ml_util: fix image count message · 8a208d2b
  Artem Pulkin authored 3 years ago
  
  8a208d2b
- re-brand NeighborWrapper -> CellImages · 17113e6c
  Artem Pulkin authored 3 years ago
  
  17113e6c
Jun 23, 2021
- presentation: add plot_rdf_panels · 927c9e45
  Artem Pulkin authored 3 years ago
  
  927c9e45
- presentation: more concise default arg · 52b96636
  Artem Pulkin authored 3 years ago
  
  52b96636
Jun 22, 2021
- kernel: fix fidelity · b6b49e0d
  Artem Pulkin authored 3 years ago
  
  b6b49e0d
- kernel: track fidelity in ScalarFunctionWrapper · 4eb335cb
  Artem Pulkin authored 3 years ago
  
  4eb335cb
- ml_util: add SDWorkflow.save_result · 6118cb9b
  Artem Pulkin authored 3 years ago
  
  6118cb9b
- kernel: move relax to dyn · 4d71245d
  Artem Pulkin authored 3 years ago
  
  4d71245d
- ml: move stuff to util and resolve dependencies · 5b803850
  Artem Pulkin authored 3 years ago
  
  5b803850
- future: remove modern typing for compatibility · ffe72418
  Artem Pulkin authored 3 years ago
  
  ffe72418
- util: unused import statement · e81fb2ed
  Artem Pulkin authored 3 years ago
  
  e81fb2ed
- backwards-compatibility with older python versions · 1fd06a3e
  Artem Pulkin authored 3 years ago
  
  1fd06a3e
- doc: fix previous · 49c122d1
  Artem Pulkin authored 3 years ago
  
  49c122d1
- docs: update to the latest API · ebe484bd
  Artem Pulkin authored 3 years ago
  
  ebe484bd
- kernel: cache matrix inverse in Cell copies · 3511b0ae
  Artem Pulkin authored 3 years ago
  
  3511b0ae
Jun 21, 2021
- ml: add ml cell gradients · 49c3a671
  Artem Pulkin authored 3 years ago
  
  49c3a671
- ml: simplify · a90a0652
  Artem Pulkin authored 3 years ago
  
  a90a0652