Commits · master · Quantum Tinkerer / miniff

10 Aug, 2021 5 commits
- Merge branch 'dev' · e854ed81
  Artem Pulkin authored Aug 10, 2021
  
  e854ed81
- Merge branch 'master' into dev · eb8ac49a
  Artem Pulkin authored Aug 10, 2021
  
  eb8ac49a
- tests: fix warnings · c7402004
  Artem Pulkin authored Aug 10, 2021
  
  c7402004
- kernel: swap cKDTree for KDTree · c78e254a
  Artem Pulkin authored Aug 10, 2021
  
  c78e254a
- kernel: fix caching · 878f7136
  Artem Pulkin authored Aug 10, 2021
  
  878f7136
09 Aug, 2021 2 commits
- kernel: add eval_to_cell to the wrapper · ecfb8901
  Artem Pulkin authored Aug 09, 2021
  
  ecfb8901
- dyn: revamp module and adjust related parts in kernel, etc · 78846757
  Artem Pulkin authored Aug 09, 2021
  
  78846757
07 Aug, 2021 2 commits
- readme: icon update · b0efbf39
  Artem Pulkin authored Aug 07, 2021
  
  b0efbf39
- add icon · 9179fa61
  Artem Pulkin authored Aug 07, 2021
  
  9179fa61
21 Jul, 2021 3 commits
- kernel: rename attributes · 46f98569
  Artem Pulkin authored Jul 21, 2021
  
  46f98569
- dyn: better DynCell · 52f7b7ac
  Artem Pulkin authored Jul 21, 2021
  
  52f7b7ac
- util: remove obsolete · e041972a
  Artem Pulkin authored Jul 21, 2021
  
  e041972a
20 Jul, 2021 2 commits
- kernel: more gradient kinds · 7b067db5
  Artem Pulkin authored Jul 20, 2021
  
  7b067db5
- dyn: more tests and temporary fix energy conservation issues · 203c7649
  Artem Pulkin authored Jul 20, 2021
  
  203c7649
19 Jul, 2021 5 commits
- dyn: cell dynamics with vectors · 8082195a
  Artem Pulkin authored Jul 19, 2021
  
  8082195a
- dyn: simplify include-related logic · 448254a0
  Artem Pulkin authored Jul 19, 2021
  
  448254a0
- dyn: introduce GCoordinates · 5769eb74
  Artem Pulkin authored Jul 19, 2021
  
  5769eb74
- dyn: context manager and fix interfering tests · e6557b68
  Artem Pulkin authored Jul 19, 2021
  
  e6557b68
- dyn: rework DynWrapper constructor · 71fde8b8
  Artem Pulkin authored Jul 19, 2021
  
  71fde8b8
16 Jul, 2021 3 commits
- test_dyn: more tests · 6698fd67
  Artem Pulkin authored Jul 16, 2021
  
  6698fd67
- kernel: move packing/unpacking into class methods · 5b9b1a73
  Artem Pulkin authored Jul 16, 2021
  
  5b9b1a73
- kernel: introduce conventions for packing and unpacking coords · d22f394a
  Artem Pulkin authored Jul 16, 2021
  
  d22f394a
15 Jul, 2021 2 commits
- ml_util: further prettify logging in SDWorkflow · 283552e7
  Artem Pulkin authored Jul 15, 2021
  
  283552e7
- ml_util: pretty logging · aae8036c
  Artem Pulkin authored Jul 15, 2021
  
  aae8036c
14 Jul, 2021 1 commit
- ml_util: fix logging issue when processing yamls · d96b9181
  Artem Pulkin authored Jul 14, 2021
  
  d96b9181
09 Jul, 2021 1 commit
- ml_util: re-work misaligned etas for 3p descriptor choices · 2540fb63
  Artem Pulkin authored Jul 09, 2021
  
  2540fb63
08 Jul, 2021 7 commits
- potentials: get rid of PotentialKernel.raw and fix species-agnostic behavior · 28dad85b
  Artem Pulkin authored Jul 08, 2021
  
  28dad85b
- ml_util: more support for user-defined potentials in SDWorkflow · c167180d
  Artem Pulkin authored Jul 08, 2021
  
  c167180d
- Merge branch 'dev' · 920e4acd
  Artem Pulkin authored Jul 08, 2021
  
  920e4acd
- potentials: remove obsolete get_all_parameters · cc918529
  Artem Pulkin authored Jul 08, 2021
  
  cc918529
- potentials: use dataclasses · 25952a5a
  Artem Pulkin authored Jul 08, 2021
  
  25952a5a
- potentials: rename functions · 51170227
  Artem Pulkin authored Jul 08, 2021
  
  51170227
- potentials: fix performance · e270fa16
  Artem Pulkin authored Jul 08, 2021
  
  e270fa16
07 Jul, 2021 4 commits
- potentials: swap scaling implementation · af14075b
  Artem Pulkin authored Jul 07, 2021
  
  af14075b
- potentials: use simple functions as arguments to kernel wrappers · 5e6746db
  Artem Pulkin authored Jul 07, 2021
  
  5e6746db
- potentials: simpler routing of potential kernels · 59ed8c95
  Artem Pulkin authored Jul 07, 2021
  
  59ed8c95
- potentials: add _prepare_buffers · 829e28d6
  Artem Pulkin authored Jul 07, 2021
  
  829e28d6
02 Jul, 2021 1 commit
- __main__: support units in yml · a81b2586
  Artem Pulkin authored Jul 02, 2021
  
  a81b2586
01 Jul, 2021 1 commit
- dyn: add ek_tolerance to nvt_vs · 732934b4
  Artem Pulkin authored Jul 01, 2021
  
  732934b4
29 Jun, 2021 1 commit
- ml_util: add an option to save cells after dynamics · 5ae52ddd
  Artem Pulkin authored Jun 29, 2021
  
  5ae52ddd