Commits · dev · Quantum Tinkerer / miniff

27 Jan, 2022 1 commit
- ml_util: fix regularization convention and exclude bias · 78d33dc2
  Artem Pulkin authored Jan 27, 2022
  
  78d33dc2
04 Jan, 2022 1 commit
- ml: fix deprecation · 9258db47
  Artem Pulkin authored Jan 04, 2022
  
  9258db47
30 Dec, 2021 1 commit
- util: fix pickling issues · 864fb371
  Artem Pulkin authored Dec 30, 2021
  
  864fb371
27 Dec, 2021 4 commits
- workflows: log md step · 3726bb55
  Artem Pulkin authored Dec 27, 2021
  
  3726bb55
- minimize: accept string methods in openmx · e4e98846
  Artem Pulkin authored Dec 27, 2021
  
  e4e98846
- minimize: fix exceptions · b72c9804
  Artem Pulkin authored Dec 27, 2021
  
  b72c9804
- setup.py: fix version · 0f7f4e85
  Artem Pulkin authored Dec 27, 2021
  
  0f7f4e85
14 Dec, 2021 2 commits
- kernel: switch to pycoordinates for Cell objects · 9007e491
  Artem Pulkin authored Dec 14, 2021
  
  9007e491
- minimize: new module and hybrid minimization · f4832cfb
  Artem Pulkin authored Dec 14, 2021
  
  f4832cfb
03 Dec, 2021 2 commits
- workflows: ase relax support · 54aec4f4
  Artem Pulkin authored Dec 03, 2021
  
  54aec4f4
- dyn: add ase optimizer interface · 4aa690a2
  Artem Pulkin authored Dec 03, 2021
  
  4aa690a2
02 Dec, 2021 2 commits
- workflows: fix potentials loading · 91e0ec8f
  Artem Pulkin authored Dec 02, 2021
  
  91e0ec8f
- workflows: more explicit conversion · b1190525
  Artem Pulkin authored Dec 02, 2021
  
  b1190525
01 Dec, 2021 11 commits
- workflows: print memory footprint and gc.collect before epoch · 3fe8e126
  Artem Pulkin authored Dec 01, 2021
  
  3fe8e126
- workflows: print torch device as well · 1b7cb35b
  Artem Pulkin authored Dec 01, 2021
  
  1b7cb35b
- workflows: more compact object logging · 93786234
  Artem Pulkin authored Dec 01, 2021
  
  93786234
- workflows: print python object sizes · 1dc0e371
  Artem Pulkin authored Dec 01, 2021
  
  1dc0e371
- workflows: split static and runtime memory reports · 00b7b267
  Artem Pulkin authored Dec 01, 2021
  
  00b7b267
- workflows: memory report in the log ouput · 48ba2a4c
  Artem Pulkin authored Dec 01, 2021
  
  48ba2a4c
- workflows: better formatting for log message · e66e18c1
  Artem Pulkin authored Dec 01, 2021
  
  e66e18c1
- workflows: print cuda memory if available · 7b79da54
  Artem Pulkin authored Dec 01, 2021
  
  7b79da54
- workflows: accept descriptor list per element loading · 49b64370
  Artem Pulkin authored Dec 01, 2021
  
  49b64370
- workflow: bugfix · 5413715a
  Artem Pulkin authored Dec 01, 2021
  
  5413715a
- workflow: simplify saving and loading objects · b9335bf3
  Artem Pulkin authored Dec 01, 2021
  
  b9335bf3
30 Nov, 2021 4 commits
- workflow: unify object loading · ccaa4c50
  Artem Pulkin authored Nov 30, 2021
  
  ccaa4c50
- workflows: simplify saving and loading cells · cbd718a4
  Artem Pulkin authored Nov 30, 2021
  
  cbd718a4
- workflows: make save similar to load · 6dd6359c
  Artem Pulkin authored Nov 30, 2021
  
  6dd6359c
- workflows: accept gz unit cells · 52f1eccd
  Artem Pulkin authored Nov 30, 2021
  
  52f1eccd
22 Nov, 2021 1 commit
- ml_util: accept a range of densities · a25bfa3d
  Artem Pulkin authored Nov 22, 2021
  
  a25bfa3d
15 Nov, 2021 6 commits
- kernel: more fidelity API · b3694fd8
  Artem Pulkin authored Nov 15, 2021
  
  b3694fd8
- kernel, ml: make fidelity reduced by minimum · 895c7809
  Artem Pulkin authored Nov 15, 2021
  
  895c7809
- kernel: +inf for kernel fidelity by default · febb1112
  Artem Pulkin authored Nov 15, 2021
  
  febb1112
- workflows, kernel: always compute fidelity and filter by fidelity · 05af5bd3
  Artem Pulkin authored Nov 15, 2021
  
  05af5bd3
- workflows: fix prev in workflows · 8590b74a
  Artem Pulkin authored Nov 15, 2021
  
  8590b74a
- dyn: interpret to returns CellImages · 825e9179
  Artem Pulkin authored Nov 15, 2021
  
  825e9179
14 Nov, 2021 2 commits
- workflows: fix previous · e8c76803
  Artem Pulkin authored Nov 14, 2021
  
  e8c76803
- workflows: add a snapshots_d option · 807c1723
  Artem Pulkin authored Nov 14, 2021
  
  807c1723
09 Nov, 2021 3 commits
- docs: add yaml examples · 068e033b
  Artem Pulkin authored Nov 09, 2021
  
  068e033b
- workflows: export workflows into a separate file · 025bd112
  Artem Pulkin authored Nov 09, 2021
  
  025bd112
- ml_util: add regularization · 3b2343ac
  Artem Pulkin authored Nov 09, 2021
  
  3b2343ac