Skip to content
New issue

Have a question about this project? Sign up for a free GitHub account to open an issue and contact its maintainers and the community.

Sign up for GitHub

By clicking “Sign up for GitHub”, you agree to our terms of service and privacy statement. We’ll occasionally send you account related emails.

Already on GitHub? Sign in to your account

Jump to bottom

0.5.2 #149

Merged
merged 167 commits into from
Feb 4, 2022
Merged

0.5.2 #149

merged 167 commits into from
Feb 4, 2022

Conversation

Linux-cpp-lisp
Copy link
Collaborator

No description provided.

nw13slx added 30 commits May 20, 2021 13:34
@nw13slx
add callbacks
f594081
@nw13slx
log change
324015a
@nw13slx
add the call back file
95bd281
@nw13slx
remove prints
d53cdeb
@nw13slx
Merge branch 'develop' of github.com:mir-group/nequip into callback
1a29a9c
@nw13slx
Merge branch 'develop' of github.com:mir-group/nequip into callback
922c8aa
@nw13slx
fix typos
1ebd412
@nw13slx
Merge branch 'callback' of github.com:mir-group/nequip into callback
9094483
@nw13slx
Merge branch 'callback' of github.com:mir-group/nequip into callback
abd1de3
@nw13slx
move call back to utils
042e0e3
@nw13slx
update documentation
91dec70
@nw13slx
format
324d55d
@nw13slx
ad sanity check to undo the wandb type sanitization
19c0c6e
@nw13slx
add stride argument
1971932
@nw13slx
update unit tests
d4a0aff
@nw13slx
format
5b67be9
@nw13slx
update kwargs
0026309
@nw13slx
add scalar field and per atom energies to ase one
be3bc7e
@nw13slx
add long field
e3db9cb
@nw13slx
change abbreviation
6392b87
@nw13slx
Merge branch 'develop' of github.com:mir-group/nequip into data_fields
3676a37
@nw13slx
flakes
9d0b55b
@nw13slx
Merge branch 'develop' of github.com:mir-group/nequip into callback
762aae0
@nw13slx
Merge branch 'callback' of github.com:mir-group/nequip into callback
209f3a2
@nw13slx
Update nequip/train/_key.py
e623eaf
@nw13slx
update changelog.md to be consistent with develop
6f0fd8a
@nw13slx
move load_callable to utils
603c823
@nw13slx
move load callables method to utils
d440ea0
@nw13slx
save num_types and allow gradient skip
c884508
@nw13slx
save num_types and allow gradient skip
5973cf2
Linux-cpp-lisp and others added 28 commits January 26, 2022 17:06
@Linux-cpp-lisp
fix
e026695
@nw13slx
Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip i…
f72e441 
…nto evaluate-torch-output
@Linux-cpp-lisp
don't validate from_AtomicDataDict
85bb0ab
@nw13slx
Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip i…
a806909 
…nto evaluate-torch-output
@Linux-cpp-lisp
flatten fields for ASE
b6185af
@nw13slx
Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip i…
a752cde 
…nto evaluate-torch-output
@nw13slx
update deploy global setup
c4d4dd3
@nw13slx
add config_str back
09c6568
@nw13slx
remove unused import
673d19d
@Linux-cpp-lisp
fix avg_num_neighbors auto with subdatasets and small cutoffs
43f4ef5
@Linux-cpp-lisp
test subsets too
c6b3d76
@Linux-cpp-lisp
Merge branch 'develop' into evaluate-torch-output
7e68e18
@Linux-cpp-lisp
print total number of frames
e0818b3
@Linux-cpp-lisp
save dataset index in evaluate
3cffe60
@Linux-cpp-lisp
test --output-fields
03d8a5b
@Linux-cpp-lisp
lint
a43e3f3
@Linux-cpp-lisp
Merge pull request #144 from mir-group/evaluate-torch-output
03a488b 
Output arbitrary fields to XYZ from `nequip-evaluate`
@Linux-cpp-lisp
correct type annotation
62996ac
@nw13slx
sort the graph_selector
a2d6ff8
@nw13slx
fix for flake8
32d6ae6
@nw13slx
update unit tests
6ef8b01
@nw13slx
add condition when it is full set
7184b22
@Linux-cpp-lisp
Merge pull request #145 from mir-group/bugfix_selector_order
b5f4565 
🐛 bugfix to match the order between graph_selector and node selector in dataset statistics
@nw13slx
fix the wrong list statement
686c07b
@nw13slx
add assert
f78b8e8
@Linux-cpp-lisp
Merge pull request #148 from mir-group/bugfix_rescale
c043849 
🐛 Bugfix rescale key list introduced by the multilayer pull
@Linux-cpp-lisp
comment
202ebe5
@Linux-cpp-lisp
changelog
1cbfd33
simonbatzner
simonbatzner approved these changes Feb 4, 2022
View reviewed changes
Copy link
Collaborator

@simonbatzner simonbatzner left a comment

Choose a reason for hiding this comment

The reason will be displayed to describe this comment to others. Learn more.

looking fire

@Linux-cpp-lisp Linux-cpp-lisp merged commit e3bf838 into main Feb 4, 2022
Sign up for free to join this conversation on GitHub. Already have an account? Sign in to comment
Reviewers

@simonbatzner simonbatzner simonbatzner approved these changes

Assignees
No one assigned
Labels
None yet
Projects
None yet
Milestone
No milestone
Development

Successfully merging this pull request may close these issues.
3 participants
@Linux-cpp-lisp @simonbatzner @nw13slx