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Output arbitrary fields to XYZ from nequip-evaluate #144

Merged
merged 24 commits into from
Feb 1, 2022
Merged

Output arbitrary fields to XYZ from nequip-evaluate #144

merged 24 commits into from
Feb 1, 2022

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Linux-cpp-lisp
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Description

Option --output-fields to allow outputting arbitrary fields.

How Has This Been Tested?

Ran it, adding a test.

Types of changes

  • Bug fix (non-breaking change which fixes an issue)
  • New feature (non-breaking change which adds or improves functionality)
  • Breaking change (fix or feature that would cause existing functionality to change)
  • Documentation improvement (updates to user guides, docstrings, or developer docs)

Checklist:

  • My code follows the code style of this project and has been formatted using black.
  • All new and existing tests passed, including on GPU (if relevant).
  • I have added tests that cover my changes (if relevant).
  • The option documentation (docs/options) has been updated with new or changed options.
  • I have updated CHANGELOG.md.
  • I have updated the documentation (if relevant).

nw13slx
nw13slx reviewed Jan 26, 2022
View reviewed changes
nequip/scripts/evaluate.py Outdated Show resolved Hide resolved
Linux-cpp-lisp and others added 20 commits January 26, 2022 16:07
@Linux-cpp-lisp
better message
757a5ef
@Linux-cpp-lisp
register fields in _set_global_options
939769a
@Linux-cpp-lisp
make inconsistant r_max an error
9d44022
@Linux-cpp-lisp
fix bug
7732bd7
@nw13slx
change import so the script can be run from anywhere
4ecb655
@nw13slx
Merge branch 'evaluate-torch-output' of github.com:mir-group/nequip i…
a0d3c52 
…nto evaluate-torch-output
@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
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 Linux-cpp-lisp merged commit 03a488b into develop Feb 1, 2022
@Linux-cpp-lisp Linux-cpp-lisp deleted the evaluate-torch-output branch February 1, 2022 00:03
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@Linux-cpp-lisp @nw13slx