Commits · master · Quantum Tinkerer / miniff

08 Oct, 2020 1 commit
- Merge remote-tracking branch 'origin/torch-requirements' · 91b56947
  Artem Pulkin authored Oct 08, 2020
  
  91b56947
24 Sep, 2020 2 commits
- cython: add openmp compile args · 011852a9
  Artem Pulkin authored Sep 24, 2020
  
  011852a9
- ml_util: add a handle for (re)-initializing optimizes in closure · 2108f67d
  Artem Pulkin authored Sep 24, 2020
  
  2108f67d
23 Sep, 2020 6 commits
- ml: earlier torch version compatibility · 23ffc7eb
  Artem Pulkin authored Sep 23, 2020
  
  23ffc7eb
- cython: add static openmp scheduling · 56663873
  Artem Pulkin authored Sep 23, 2020
  
  56663873
- cython: fix pre-generated cython file in previous commit · 0086642c
  Artem Pulkin authored Sep 23, 2020
  
  0086642c
- cython: remove bounds checking for openmp · 66f6947e
  Artem Pulkin authored Sep 23, 2020
  
  66f6947e
- setup: python3.7 compat · 8173caae
  Artem Pulkin authored Sep 23, 2020
  
  8173caae
- cython: naive openmp · fc0240df
  Artem Pulkin authored Sep 23, 2020
  
  fc0240df
18 Sep, 2020 5 commits
- presentation: add a separate `replace` option to plot_diagonal · d27ff46b
  Artem Pulkin authored Sep 18, 2020
  
  d27ff46b
- ml_util: add LBFGS with default setting · 70b45b76
  Artem Pulkin authored Sep 18, 2020
  
  70b45b76
- ml_util: make etas the same in default Behler choice · a7ec2bec
  Artem Pulkin authored Sep 18, 2020
  
  a7ec2bec
- ml: docstrings fixed · 2f09cad8
  Artem Pulkin authored Sep 18, 2020
  
  2f09cad8
- ml: change warning in accordance with the new defaults · d58c62dd
  Artem Pulkin authored Sep 18, 2020
  
  d58c62dd
17 Sep, 2020 1 commit
- ml: support partial energies · 28d1f541
  Artem Pulkin authored Sep 17, 2020
  
  28d1f541
16 Sep, 2020 1 commit
- Add pytorch to requirements · d2c769eb
  André Melo authored Sep 16, 2020
  
  d2c769eb
14 Sep, 2020 2 commits
- ml_util: switch to LBFGS default · ddfcdc6f
  Artem Pulkin authored Sep 14, 2020
  
  ddfcdc6f
- ml: switch to better Normalization defaults · 62d95771
  Artem Pulkin authored Sep 14, 2020
  
  62d95771
13 Sep, 2020 1 commit
- presentation: add RMSE text to plot_diagonal · 98354faa
  Artem Pulkin authored Sep 13, 2020
  
  98354faa
12 Sep, 2020 2 commits
- ml: fix docstrings · dc0b6f3e
  Artem Pulkin authored Sep 12, 2020
  
  dc0b6f3e
- ml_util: fix energy units in parse_lammps_input · d4581ef8
  Artem Pulkin authored Sep 12, 2020
  
  d4581ef8
11 Sep, 2020 3 commits
- ml_util: add LAMMPS parser · 9bb94b09
  Artem Pulkin authored Sep 12, 2020
  
  9bb94b09
- potentials: add epsilon to 3p descriptors · 8311fd7b
  Artem Pulkin authored Sep 11, 2020
  
  8311fd7b
- potentials: add behler4 and fix issues in potential tests · a81e35a0
  Artem Pulkin authored Sep 11, 2020
  
  a81e35a0
08 Sep, 2020 3 commits
- potentials: make 3-point potentials non-degenerate · 1315f616
  Artem Pulkin authored Sep 08, 2020
  
  1315f616
- ml_util: make two-point descriptors appear in both species and add test · 54892070
  Artem Pulkin authored Sep 08, 2020
  
  54892070
- tests: formatting fixes · cf3c245d
  Artem Pulkin authored Sep 08, 2020
  
  cf3c245d
04 Sep, 2020 1 commit
- kernel: move the main body of NeighborWrapper.eval to potentials · f75e1548
  Artem Pulkin authored Sep 04, 2020
  
  f75e1548
28 Aug, 2020 1 commit
- misc: add a benchmark · 66412014
  Artem Pulkin authored Aug 28, 2020
  
  66412014
27 Aug, 2020 2 commits
- kernel: add cutoff check · ad7c4926
  Artem Pulkin authored Aug 27, 2020
  
  ad7c4926
- presentation: add kwargs to plot_descriptors_2 · 55ae34da
  Artem Pulkin authored Aug 27, 2020
  
  55ae34da
26 Aug, 2020 6 commits
- presentation: fix docstring typo · 298c913e
  Artem Pulkin authored Aug 26, 2020
  
  298c913e
- example: remove bias for the example fit · 2fead76d
  Artem Pulkin authored Aug 26, 2020
  
  2fead76d
- example: simplify rdf example · 4f6d9424
  Artem Pulkin authored Aug 26, 2020
  
  4f6d9424
- data: re-organize test data · b9112d32
  Artem Pulkin authored Aug 26, 2020
  
  b9112d32
- tests: fix missing data file · f21e63e1
  Artem Pulkin authored Aug 26, 2020
  
  f21e63e1
- Removed submodule miniff/tinyewald · 8c860ab1
  Artem Pulkin authored Aug 26, 2020
  
  8c860ab1
25 Aug, 2020 3 commits
- presentation: fix origin · b0c5f479
  Artem Pulkin authored Aug 25, 2020
  
  b0c5f479
- presentation: add origin options to potential profiles · 0c3f850c
  Artem Pulkin authored Aug 25, 2020
  
  0c3f850c
- presentation: set ignore missing species when computing profiles · 1d4fac6b
  Artem Pulkin authored Aug 25, 2020
  
  1d4fac6b