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Add HOOMD Supports #696

Merged
merged 41 commits into from
Apr 24, 2023
Merged

Add HOOMD Supports #696

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ee8b7e9
Method to convert to gsd snapshot
Oct 5, 2022
49f62ff
Add scaffold for hoomd forcefield writer
Oct 11, 2022
1486fd0
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Oct 11, 2022
b682255
fix typo
daico007 Oct 16, 2022
20dc383
Merge branch
daico007 Oct 17, 2022
9b04d30
Add some conversions fucntionalities
daico007 Oct 18, 2022
54bbd9e
Check point for HOOMD forcefield conversion - units
daico007 Oct 21, 2022
4c00063
starting work on base_units conversion
daico007 Nov 7, 2022
61849cc
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Dec 7, 2022
43ba657
Checkpoint - converting units
daico007 Dec 12, 2022
40e002e
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Jan 18, 2023
5c98901
add unit conversions for hoomd forcefield
daico007 Jan 23, 2023
90698d8
Merge branch 'main' into support_hoomd_sim
daico007 Jan 26, 2023
a3c74a7
Merge branch 'main' into support_hoomd_sim
daico007 Jan 31, 2023
b914f1f
Address performance issue, add pairs parser, special pair force parsers.
daico007 Feb 4, 2023
1d0cfff
Merge branch 'support_hoomd_sim' of https://github.com/daico007/gmso …
daico007 Feb 4, 2023
eddba86
fix bug related to site mass, working code
daico007 Feb 7, 2023
671fa2a
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 7, 2023
35d6122
add docstring and some version check
daico007 Feb 8, 2023
6ab7998
add hoomd 3 to env dev yml
daico007 Feb 8, 2023
5da1624
Merge branch 'support_hoomd_sim' of https://github.com/daico007/gmso …
daico007 Feb 8, 2023
30961c4
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Feb 8, 2023
645771b
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Feb 8, 2023
0f8b006
Merge branch 'support_hoomd_sim' of https://github.com/daico007/gmso …
daico007 Feb 8, 2023
fd279e7
Add unit tests for hoomd
daico007 Feb 9, 2023
417e4b8
rearrange helper functions, fix bug
daico007 Feb 9, 2023
0f736db
Merge branch 'main' into support_hoomd_sim
daico007 Mar 9, 2023
7ca60c8
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Mar 16, 2023
ba09584
Merge branch 'support_hoomd_sim' of https://github.com/daico007/gmso …
daico007 Mar 16, 2023
0dfb291
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Apr 5, 2023
c0a2328
initial implementation of auto_scale
daico007 Apr 6, 2023
9cc18fc
working version of auto_scale, may need to do some clean up
daico007 Apr 11, 2023
98be559
combine auto_scale into validate base units
daico007 Apr 11, 2023
19d3e6e
Remove commented line, return base_units
daico007 Apr 17, 2023
fd79f68
fix gsd.hoomd import
chrisjonesBSU Apr 17, 2023
5ad3e0d
Various fixes
daico007 Apr 18, 2023
5fcc7e1
update testing files
daico007 Apr 19, 2023
c6220a7
add else clause for sorting
daico007 Apr 19, 2023
f3d22a4
Add auto_scale test and fix bug with auto_scale
daico007 Apr 19, 2023
0d89f96
Merge branch 'main' of https://github.com/mosdef-hub/gmso into suppor…
daico007 Apr 24, 2023
bc51366
add but fix and test for amu base unit
daico007 Apr 24, 2023
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