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Dev #557

Merged
merged 63 commits into from
Jul 26, 2022
Merged

Dev #557

merged 63 commits into from
Jul 26, 2022

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JosephMontoya-TRI
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@JosephMontoya-TRI JosephMontoya-TRI commented Jul 26, 2022 •
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New features from dev

  • Analyzers no longer analyzer new experiments/seeds as arguments to analyze. Rather, they act on the campaign object itself, which gives them access to any aspect of the current campaign state, including the experiment history and models in the agent state.
  • A beta atomate interface
  • More streamlined/polished tutorials in notebooks, removed several examples using agents from structure discovery
  • Python 3.9 compatibility

WeikeYe-TRI and others added 30 commits June 21, 2022 02:59
@WeikeYe-TRI
Add m3gnetagent and test
73b6df6
@WeikeYe-TRI
Merge branch 'TRI-AMDD:main' into m3gnet
f185bd4
@JosephMontoya-TRI
first draft of campaign-based analyzer
08103d3
@JosephMontoya-TRI
revisions for unittests
4c02d0a
@JosephMontoya-TRI
update reqs and build proc
27138cb
@WeikeYe-TRI
Merge pull request #1 from JosephMontoya-TRI/m3gnet
0648b03 
update reqs and build proc
@JosephMontoya-TRI
First working test
1bd21c3
@WeikeYe-TRI
m3gnet stabilty agent
3efe46e
@WeikeYe-TRI
Merge branch 'TRI-AMDD:main' into m3gnet
2cf39e9
@WeikeYe-TRI
flake8
d89bb28
@WeikeYe-TRI
Merge branch 'm3gnet' of https://github.com/WeikeYe-TRI/CAMD into m3gnet
970b96a
@JosephMontoya-TRI
Merge pull request #549 from WeikeYe-TRI/m3gnet
a7126a1 
M3gnet
@JosephMontoya-TRI
Merge remote-tracking branch 'upstream/dev' into analyzer_refactor
133e85b
@JosephMontoya-TRI
Merge pull request #550 from JosephMontoya-TRI/analyzer_refactor
2cbc856 
Analyzer refactor
@JosephMontoya-TRI
Test with m3gnet agent
ac6bec6
@JosephMontoya-TRI
add test files
8d2d1bb
@JosephMontoya-TRI
linting
1f9d1f0
@JosephMontoya-TRI
modify multi-fidelity to fit new analyzer abstraction
ee83eb9
@JosephMontoya-TRI
fix feature labels and structure bugs
ed4765a
@JosephMontoya-TRI
linting and few more fixes
6636e19
@JosephMontoya-TRI
more linting
80f6540
@JosephMontoya-TRI
upgrade dockerfile
2e87e40
@JosephMontoya-TRI
refactor/fix alm analysis
09d05b4
@JosephMontoya-TRI
Add docstrings
2931ff9
@WeikeYe-TRI
draft of atomatexperiment
9b4eb16
@WeikeYe-TRI
first draft of atomate exp
8681de2
@WeikeYe-TRI
Fixes
fa1daab
@WeikeYe-TRI
add test
97a08bc
@WeikeYe-TRI
add test
d641d8c
@WeikeYe-TRI
Add static test
5f90f10
WeikeYe-TRI and others added 29 commits June 29, 2022 15:15
@WeikeYe-TRI
mpcampaignscript
9047be3
@WeikeYe-TRI
add delta_e
d0c546e
@WeikeYe-TRI
dependencies
5d9db4c
@WeikeYe-TRI
update reqs and build proc
6fc16bc
@WeikeYe-TRI
pypcodestyle flake8
e57f856
@JosephMontoya-TRI
Merge pull request #554 from WeikeYe-TRI/atomate
aa31cd0 
Atomate
a few fixes
872c0da
update
1560740
@JosephMontoya-TRI
update qmpy-tri dep
28ed2b0
@JosephMontoya-TRI
update setup.py
e0aa3e6
@JosephMontoya-TRI
update logger, version, etc.
5c18a59
@JosephMontoya-TRI
move/modify mnist example
670cd2e
@JosephMontoya-TRI
generic atf example in notebook
8f19e1e
@JosephMontoya-TRI
update meta agent
af03fd7
@JosephMontoya-TRI
modify generic example slightly
9a7bff1
@JosephMontoya-TRI
update analyzers and add tutorial
0e348a1
@JosephMontoya-TRI
rename agent comp
8e017e7
@JosephMontoya-TRI
update example
778ae2d
@JosephMontoya-TRI
update reqs
8fe9e38
@JosephMontoya-TRI
linting
dc317c9
@JosephMontoya-TRI
update linear agent test
0eb66a0
@JosephMontoya-TRI
update docstrings for factory methods
ac11a27
@JosephMontoya-TRI
more linting
d49c3b3
@JosephMontoya-TRI
add proto_dft
8fdf07a
@JosephMontoya-TRI
fix pickle _pbc issue
e701e32
@JosephMontoya-TRI
update notebook with pip install and readme with collab badge
d8c82aa
@JosephMontoya-TRI
update test files
db76ab4
@JosephMontoya-TRI
fix m3gnet subheadings
87a566b
@JosephMontoya-TRI
modify test to log debug
c695dc7
@JosephMontoya-TRI JosephMontoya-TRI merged commit 1c965cb into main Jul 26, 2022
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2 participants
@JosephMontoya-TRI @WeikeYe-TRI