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Merged
vict0rsch merged 792 commits into from
Mar 31, 2023
Merged

Dev #30

vict0rsch merged 792 commits into from
Mar 31, 2023

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@vict0rsch
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@vict0rsch vict0rsch commented Nov 18, 2022

  • refactor config file structure
  • single trainer
  • forces as targets
  • notfiy
  • qm9
  • ?

AlexDuvalinho and others added 30 commits January 14, 2023 13:23
@AlexDuvalinho
Merge branch 'gnn-improvements' of https://github.com/RolnickLab/ocp …
773e276 
…into gnn-improvements
@vict0rsch
small regress_forces fix
f0c0c3c
@vict0rsch
Merge branch 'gnn-improvements' of github.com:RolnickLab/ocp into gnn…
fcf2dd9 
…-improvements
@vict0rsch
update fanet config with use_pbc: False for qm7x/9
e1304e5
@vict0rsch
update parse_value
e7318fd
@vict0rsch
fix tag_hidden_channels: 0 in qm9 exp
6ec231a
@vict0rsch
update name
2e53230
@vict0rsch
refactor to DRAC, not narval only
a3d3692
@vict0rsch
log cluster name
c522a5a
@vict0rsch
error in getattribute
c11b421
@vict0rsch
typo
3ef4445
@vict0rsch
use CC_CLUSTER env var
39d6c36
@vict0rsch
pop drac_base_path
fcbc47b
@vict0rsch
fix loop var leak
5c62aa4
@alexhernandezgarcia
add break line in wandb_url.txt
bb5f877
@vict0rsch
async cancel
41d7151
@vict0rsch
update proj
6399221
@AlexDuvalinho
config orion 2
e82bc87
@AlexDuvalinho
Merge branch 'gnn-improvements' of https://github.com/RolnickLab/ocp …
fb21360 
…into gnn-improvements
@vict0rsch
set fidelity_max_epochs auto and use that for steps
29090f2
@vict0rsch
Merge branch 'gnn-improvements' of github.com:RolnickLab/ocp into gnn…
a6b1b84 
…-improvements
@vict0rsch
update drac paths
a5ce127
@vict0rsch
imrpove T_max setting
db31ce4
@vict0rsch
store all job ids
649f09d
@vict0rsch
print which T_max is chosen
b11a101
@vict0rsch
update schmidtv defaults
d5701a7
@vict0rsch
fix set_max_fidelity
985f07d
@vict0rsch
nested set_max_fidelity
b3c3e61
@vict0rsch
remove max_epochs_fidelity
9486321
@vict0rsch
fix exp manager with variable db path
126f8ae
vict0rsch and others added 28 commits March 22, 2023 12:03
@vict0rsch
refactor and clean restart/continue config building
0cff7b8
@vict0rsch
inference mode
f1930e1
@AlexDuvalinho
inference mode for test_model_symmetries
7309a8d
@vict0rsch
gemnet_oc v0 and black
ea83ea2
@vict0rsch
trailing breakpoint
cc7337f
@vict0rsch
gemnet oc params & scaling factors
681698a
@vict0rsch
manual gemnet_oc import in setup_imports
ff9d7ff
@vict0rsch
update utils for gemnet oc
cf6f828
@vict0rsch
add generate_graph for gemnet_oc
d275c49
@vict0rsch
remove conditional_grad
062845c
@vict0rsch
clean file
01232e9
@vict0rsch
fix imports
f1797f2
@vict0rsch
add PhAST phys embs
75dbe95
@vict0rsch
sue new phast atom embeddings
f7f8019
@vict0rsch
split energy/forces forwards
70e400f
@vict0rsch
Merge branch 'icml-cleanup' of github.com:RolnickLab/ocp into icml-cl…
9d3eb00 
…eanup
@vict0rsch
default inference loops to 3
f2e1957
@vict0rsch
fix model config
d95a6b9
@vict0rsch
phast gemnet oc
86c91bb
@vict0rsch
update timing confs
bd5a2fa
@vict0rsch
log times
a843af7
@vict0rsch
fix batch size
b1abbba
@vict0rsch
update new lines and missing fa_frames
4e9da8a
@vict0rsch
remove example
867faf4
@vict0rsch
update qm7x best
32ef0f0
@vict0rsch
update timing nems
bb4d080
@vict0rsch
update qm9 best params
777ae75
@vict0rsch
Merge pull request #38 from RolnickLab/icml-cleanup
88fe7b9 
ICML Clean-up
@vict0rsch vict0rsch marked this pull request as ready for review March 31, 2023 19:30
@vict0rsch vict0rsch merged commit d22f9a5 into main Mar 31, 2023
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4 participants

@vict0rsch @AlexDuvalinho @alexhernandezgarcia