Commits · c740200448267969775402d463f6de60dac4d433 · Quantum Tinkerer / miniff

Aug 10, 2021
- tests: fix warnings · c7402004
  Artem Pulkin authored 3 years ago
  
  c7402004
- kernel: swap cKDTree for KDTree · c78e254a
  Artem Pulkin authored 3 years ago
  
  c78e254a
- kernel: fix caching · 878f7136
  Artem Pulkin authored 3 years ago
  
  878f7136
Aug 09, 2021
- kernel: add eval_to_cell to the wrapper · ecfb8901
  Artem Pulkin authored 3 years ago
  
  ecfb8901
- dyn: revamp module and adjust related parts in kernel, etc · 78846757
  Artem Pulkin authored 3 years ago
  
  78846757
Jul 21, 2021
- kernel: rename attributes · 46f98569
  Artem Pulkin authored 3 years ago
  
  46f98569
- dyn: better DynCell · 52f7b7ac
  Artem Pulkin authored 3 years ago
  
  52f7b7ac
- util: remove obsolete · e041972a
  Artem Pulkin authored 3 years ago
  
  e041972a
Jul 20, 2021
- kernel: more gradient kinds · 7b067db5
  Artem Pulkin authored 3 years ago
  
  7b067db5
- dyn: more tests and temporary fix energy conservation issues · 203c7649
  Artem Pulkin authored 3 years ago
  
  203c7649
Jul 19, 2021
- dyn: cell dynamics with vectors · 8082195a
  Artem Pulkin authored 3 years ago
  
  8082195a
- dyn: simplify include-related logic · 448254a0
  Artem Pulkin authored 3 years ago
  
  448254a0
- dyn: introduce GCoordinates · 5769eb74
  Artem Pulkin authored 3 years ago
  
  5769eb74
- dyn: context manager and fix interfering tests · e6557b68
  Artem Pulkin authored 3 years ago
  
  e6557b68
- dyn: rework DynWrapper constructor · 71fde8b8
  Artem Pulkin authored 3 years ago
  
  71fde8b8
Jul 16, 2021
- test_dyn: more tests · 6698fd67
  Artem Pulkin authored 3 years ago
  
  6698fd67
- kernel: move packing/unpacking into class methods · 5b9b1a73
  Artem Pulkin authored 3 years ago
  
  5b9b1a73
- kernel: introduce conventions for packing and unpacking coords · d22f394a
  Artem Pulkin authored 3 years ago
  
  d22f394a
Jul 15, 2021
- ml_util: further prettify logging in SDWorkflow · 283552e7
  Artem Pulkin authored 3 years ago
  
  283552e7
- ml_util: pretty logging · aae8036c
  Artem Pulkin authored 3 years ago
  
  aae8036c
Jul 14, 2021
- ml_util: fix logging issue when processing yamls · d96b9181
  Artem Pulkin authored 3 years ago
  
  d96b9181
Jul 09, 2021
- ml_util: re-work misaligned etas for 3p descriptor choices · 2540fb63
  Artem Pulkin authored 3 years ago
  
  2540fb63
Jul 08, 2021
- potentials: get rid of PotentialKernel.raw and fix species-agnostic behavior · 28dad85b
  Artem Pulkin authored 3 years ago
  
  28dad85b
- ml_util: more support for user-defined potentials in SDWorkflow · c167180d
  Artem Pulkin authored 3 years ago
  
  c167180d
- 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