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Faster ipi fix #294

Merged
merged 53 commits into from
Dec 4, 2023
Merged

Faster ipi fix #294

merged 53 commits into from
Dec 4, 2023

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litman90
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@litman90 litman90 commented Dec 3, 2023

This a continuation of PR #284, before I accidentally added instanton3 commits into faster_ipi branch

@ceriottm
Reducing (a bit) the __getattribute__ calls. Does that help?
0da1201
@ceriottm
Added a safe_stride option to save simulation state every many steps
2c88641
@ceriottm
Avoid adding bias if no bias is computed
b872309
@ceriottm
Socket interface optimizations
1da7324 
ThreadExecutors rather than threads
frombuffer rather than fromstring
Cache converted messages to avoid unnecessary string manipulations
@ceriottm
Some further cleaning up
6cfcc24
@ceriottm
Corrected a bug I had introduced in outputs.py
7bcf310
@ceriottm
Fixed a few bugs
b5540aa
@ceriottm
Simple profiling with ideal gas
daedfbc
@ceriottm
A first batch of depend objects removed
1a18788
@ceriottm
Linter
07eefc3
@ceriottm
More new depend work
7c052bb
@ceriottm
No-ff profiling example
ccc6627
@ceriottm
Merge branch 'faster_ipi' into new_depend
c9d2963
@ceriottm
More depend object update
ee76147
@ceriottm
More de-dobject-ing
81b2501
@ceriottm
Rid of threading in main loop
be19b99
@ceriottm
Merge branch 'faster_ipi' into new_depend
944964f
@ceriottm
Thermostat -> nodd
b0cc41b
@ceriottm
Getting there
393c106
@ceriottm
Make the ff profiling example work
bdac686
@ceriottm
Merge branch 'faster_ipi' into new_depend
aa60c21
@ceriottm
Removing all traces of dobject
06942c3
@ceriottm
Linting and cleaning tests
4ab4bc7
@ceriottm
One last lint
482ef67
@ceriottm
Typo in conversion
6390d29
@ceriottm
More renaming and typos
3fd45f2
@ceriottm
REMD profiling example
487ac6a
@ceriottm
Do not die when barostat gets zero stress, just output a warning
3ad02d7
@ceriottm
Merge branch 'bugfix/stresscheck' into faster_ipi
9770b13
@ceriottm
oops
884c780
ceriottm and others added 23 commits November 20, 2023 22:30
@ceriottm
Merge branch 'bugfix/stresscheck' into faster_ipi
9a859cf
@ceriottm
Code cleanup, added sc to the everything-bagel profiling stub
c5c0cf0
@ceriottm
Merge branch 'master' into faster_ipi
df86d35
@ceriottm
Renamed depend injection mechanism and added an example to the docs
e6d566e
@ceriottm
Better explanation
8177151
@ceriottm
Just taking this opportunity to polish a bit the docs
4b6feb7
@ceriottm
Documentation of the profiling examples
dd6a884
@ceriottm
Fixed some issues in sc forces when forces are zero
e31f872
@ceriottm
Force linting
87c5e89
@ceriottm
More thorough example of depend objects.
38d9c57 
Also fixed some formatting issues with figure captions
@ceriottm
linter is luring everywhere
59c8603
@venkatkapil24
made safe_stride an attribute
e0b578b
@venkatkapil24
Merge branch 'new_depend' into faster_ipi
a4567f8
@venkatkapil24
reduced the default latency to help new users.
9b2e103
@ceriottm
Avoid friction allocation unless needed
80b0bdd 
Huge memory footprint of driver otherwise
@ceriottm
Try to fix a few instabilities when having large systems
681f5d3 
Increased the communication timeout for sendall, and provide a mechanism to increase it on slow connections (client will be lost though)
@ceriottm
Die flake die
b2fab72
@ceriottm
Fixed global declaration
f258065
@ceriottm
Added a "sleep" option for the gas and dummy drivers
f826d11
@ceriottm
Fixed timeout issue in select
1d2bc91
@ceriottm
Added more info on how to accelerate a simulation based on the new
91ad7ca 
features
@mahrossi
Merge branch 'master' into faster_ipi
bae6537
@litman90
Merge branch 'master' into faster_ipi_fix
324504b
@litman90
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litman90 commented Dec 3, 2023

For the records, this branch was obtained from faster_ipi by
"git reset --merge HEAD~1"

@litman90 litman90 mentioned this pull request Dec 3, 2023
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@ceriottm ceriottm merged commit 5e86329 into i-pi:master Dec 4, 2023
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@ceriottm ceriottm deleted the faster_ipi_fix branch December 4, 2023 01:40
@ceriottm ceriottm restored the faster_ipi_fix branch December 4, 2023 01:40
@ceriottm ceriottm deleted the faster_ipi_fix branch December 4, 2023 01:40
@ceriottm ceriottm mentioned this pull request Dec 4, 2023
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4 participants
@litman90 @ceriottm @venkatkapil24 @mahrossi