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Merge Development to master #218

Merged
merged 88 commits into from
Aug 18, 2020
Merged

Merge Development to master #218

merged 88 commits into from
Aug 18, 2020

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YuuuXie
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@YuuuXie YuuuXie commented Aug 6, 2020

Features & Fix

  • GP: energy & stress
  • Bug fix: MGP
  • Bug fix: ASE OTF, OTF parser

Checklist

  • update pip version

YuuuXie and others added 30 commits July 15, 2020 13:02
@YuuuXie
fix capital
98b00be
@YuuuXie
Merge branch 'development' of github.com:mir-group/flare into bugfix/…
eb299b2 
…yu/otf_parser
@YuuuXie
add otf_parser in test_otf.py
ba6ad70
@YuuuXie
change otf_parser
dbb6d11
@YuuuXie
reformatted
7eb8b75
@YuuuXie
debugged otf_parser
85e0153
@YuuuXie
fix bug
8e3b363
@YuuuXie
Merge branch 'master' of https://github.com/mir-group/flare into bugf…
f84e95e 
…ix/yu/otf_parser
@YuuuXie
fix test_otf
af99e49
@YuuuXie
add back skipped tests
56f41c2
@YuuuXie
change ase output to xyz
ec8105c
@YuuuXie
add par flag in predict
2aca88c
@YuuuXie
add exclude indices / fix atoms
6618a1c
@YuuuXie
rm redundant lines
82b6972
@YuuuXie
Merge branch 'bugfix/yu/otf_parser' of https://github.com/mir-group/f…
35c0510 
…lare into bugfix/yu/otf_parser
@YuuuXie
fix docs
efdb37d
@YuuuXie
add print flags & comment
25cbdbc
@YuuuXie
attemp to solve md issue
8008166
@YuuuXie
Merge branch 'bugfix/yu/otf_parser' of github.com:mir-group/flare int…
f7b0ead 
…o bugfix/yu/otf_parser
@jonpvandermause
add energy and stress arguments to update gp
1409672
@jonpvandermause
add energy and stress argument to ase otf
925856e
@jonpvandermause
add force noise property to gp
6603d2c
@jonpvandermause
add hyps and labels property
4557d36
@jonpvandermause
remove parameters from otf
7bc7085
@jonpvandermause
Merge branch 'master' into development
8d398f6
@jonpvandermause
fix hyps property
185e665
@YuuuXie
fix 0 cutoff, close #167
0d1517b
@YuuuXie
fix err handler, close #208
a150b7e
@YuuuXie
write exchagne species to lmp 3b file
115210d
@YuuuXie
rm symmetry reduction & fixed mgp 3b stress prediction
a88cf80
@YuuuXie
change default value
0b52b27
@YuuuXie
sync hyps mask
b4da61e
@YuuuXie
solve conflict of dumping self.md
7e4606c
@YuuuXie
debugging NPT
7ff733e
@YuuuXie
add 'continue' when training set contains isolated atoms
f8307c6
@YuuuXie
Merge branch 'bugfix/yu/mgp' of https://github.com/mir-group/flare in…
bf6f1ab 
…to bugfix/yu/ase_otf
@YuuuXie
add hyps_mask
be60984
@YuuuXie
add max dist check in mgp preidct
d931a6b
@YuuuXie
enlarge cell size
ab2b7e0
@YuuuXie
don't cleanup before all tests are done
872d155
@YuuuXie
remove comment
465547f
@YuuuXie
update tutorials
1e8cf74
@YuuuXie
mv the directory of pair_mgp files
5d9358a
@YuuuXie
Merge pull request #215 from mir-group/bugfix/yu/mgp
69516d4 
Fix MGP issues & Add LAMMPS pair styles
@YuuuXie
Merge branch 'development' of https://github.com/mir-group/flare into…
fd56141 
… bugfix/yu/ase_otf
@YuuuXie
Merge branch 'bugfix/yu/ase_otf' of https://github.com/mir-group/flare …
d7b6e68 
…into bugfix/yu/ase_otf
@YuuuXie
skip cp2k temporarily
2b29de7
@YuuuXie
update docs and tutorials
f09a6d4
@YuuuXie
fix a bug in otf if write_model > 1
7948318
@YuuuXie
fix a bug in as_dict/from_dict
a79ea24
@YuuuXie
change to
243432d
@YuuuXie
pop output in as_dict,
a6c2006
@YuuuXie
a tricky bug where the name cannot be found in _global_training_data …
882c35e 
…when parallel
@YuuuXie
change set_calculator to atom.calc, & set default to not parallelize …
ad0530b 
…ASE MD
@YuuuXie
remove communicator
7f4e175
@YuuuXie
fix from_dict when mgp_model=None
4584eda
@YuuuXie
Merge branch 'bugfix/yu/ase_otf' of github.com:mir-group/flare into b…
73fbc39 
…ugfix/yu/ase_otf
@YuuuXie
Merge pull request #214 from mir-group/bugfix/yu/ase_otf
6c70995 
Bugfix: OTF parser, ASE md step, OTF checkpoint
@YuuuXie YuuuXie merged commit 60d1359 into master Aug 18, 2020
@aaronchen0316 aaronchen0316 mentioned this pull request Sep 17, 2020
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2 participants
@YuuuXie @jonpvandermause