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IMDv2 generic support implementation with tests - #141

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amruthesht wants to merge 38 commits into

mainfrom

imdv2-support

Open

IMDv2 generic support implementation with tests#141
amruthesht wants to merge 38 commits into
mainfrom
imdv2-support

Commits on May 28, 2026
- IMDv2 test input files
  amruthesht
  committed
  9de16b1
Commits on May 29, 2026
- IMDv2 schema for reading stream
  amruthesht
  committed
  f2010f8
Commits on May 30, 2026
- IMDv2 integration tests
  amruthesht
  committed
  4918016
- IMDv2 leading energies warning updated
  amruthesht
  committed
  aedc2f3
Commits on Jun 2, 2026
- first frame set inside v2,v3 classes
  amruthesht
  committed
  54ea9dd
- Remove unnecessary fixture requirement
  amruthesht
  committed
  9dccabe
- Fix typo
  amruthesht
  committed
  4f075f9
- Update v2 h5md output to just positions
  amruthesht
  committed
  2ee1660
Commits on Jun 3, 2026
- Change IMD MD-engine base class
  amruthesht
  committed
  abc43b2
- v2 trjconv mol-whole treatment
  amruthesht
  committed
  bd67a88
Commits on Jun 5, 2026
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  abf1f8f
Commits on Jun 6, 2026
- v2 trjconv mol-whole treatment additional step
  amruthesht
  committed
  24c1031
- v2 trjconv mol-whole treatment correction
  amruthesht
  committed
  260a06b
- v2 trjconv mol-whole container testing
  amruthesht
  committed
  8c2b6e9
Commits on Jun 14, 2026
- v2 trjconv mol-whole post simulation container waiting
  amruthesht
  committed
  abebc6a
- v2 trjconv whole-only post simulation container waiting
  amruthesht
  committed
  f39d6b3
Commits on Jun 16, 2026
- Fix: wrap imd_u into box sintead of trjconv
  amruthesht
  committed
  f99320b
- Fix: wrap true_u into box as well
  amruthesht
  committed
  2d27171
Commits on Jun 19, 2026
- Fix: trate set by client in IMDv2
  amruthesht
  committed
  2c95c41
- Add: IMDCLient tests for v2 and v3
  amruthesht
  committed
  40a2fba
- black linter cleanup
  amruthesht
  committed
  cb77b43
- Fix: `IMDSessionInfo` missing `time` issue
  amruthesht
  committed
  edc7767
- Fix: incorrect `n_atoms` Error raised in v2
  amruthesht
  committed
  8c00c7b
Commits on Jun 20, 2026
- Add: test coverage
  amruthesht
  committed
  751cf39
- Clean: black reformat
  amruthesht
  committed
  79c2b56
- Add: docstring for trate
  amruthesht
  committed
  c79f62f
Commits on Jun 26, 2026
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  7e3ba9a
Commits on Jul 13, 2026
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  77a0af3
Commits on Jul 20, 2026
- Merge 'main' into `imdv2-support`
  amruthesht
  committed
  90628a7
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  9f521ea
Commits on Sep 4, 2026
- Add: `continue_after_disconnect` only for v2
  amruthesht
  committed
  74ae4ce
- Add: `trate` related doc, warning and description
  amruthesht
  committed
  a94c60f
- Add: `trate` option warning for v3
  amruthesht
  committed
  47dc7f6
- Format: black
  amruthesht
  committed
  78fda98
Commits on Sep 7, 2026
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  daded54
Commits on Oct 9, 2026
- Change: use version appropriate (imdv2/v3) MD engines for tests
  amruthesht
  committed
  9e9fb28
Commits on Oct 13, 2026
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  a388a85
Commits on Nov 5, 2026
- Merge branch 'main' into imdv2-support
  orbeckst
  authored
  406d8bb

Commits

Commits on May 28, 2026

Commits on May 29, 2026

Commits on May 30, 2026

Commits on Jun 2, 2026

Commits on Jun 3, 2026

Commits on Jun 5, 2026

Commits on Jun 6, 2026

Commits on Jun 14, 2026

Commits on Jun 16, 2026

Commits on Jun 19, 2026

Commits on Jun 20, 2026

Commits on Jun 26, 2026

Commits on Jul 13, 2026

Commits on Jul 20, 2026

Commits on Sep 4, 2026

Commits on Sep 7, 2026

Commits on Oct 9, 2026

Commits on Oct 13, 2026

Commits on Nov 5, 2026