From f5335b4db7f6f746f163e3a617ae6658d30d2fb9 Mon Sep 17 00:00:00 2001 From: Tyler Reddy Date: Mon, 25 Mar 2024 17:10:13 -0600 Subject: [PATCH] ENH: support tpx 133 (GMX 2024.1) (#4523) * ENH: support tpx 133 (GMX 2024.1) * One of my postdocs (Emvia) needs parsing of newer `.tpr` files to work; we actually are using tpx version `130` internally, but that wasn't from a stable release, so I just went for `2024.1` and presumbly we can just use `convert-tpr` to "up-version" to the stable release version. * This patch used `convert-tpr` with GMX `2024.1` to mimic Jonathan's changes from gh-4052, when we last bumped `tpx` version. The full testsuite passed for me locally at least, so maybe we'll be lucky enough to have another simple bump. * DOC: PR 4523 revisions * add `CHANGELOG` and TPR docs updates --- package/CHANGELOG | 4 +++- package/MDAnalysis/topology/TPRParser.py | 1 + package/MDAnalysis/topology/tpr/setting.py | 2 +- .../data/tprs/2lyz_gmx_2024.tpr | Bin 0 -> 515488 bytes .../data/tprs/all_bonded/dummy_2024.tpr | Bin 0 -> 5152 bytes .../virtual_sites/extra-interactions-2024.tpr | Bin 0 -> 16088 bytes testsuite/MDAnalysisTests/datafiles.py | 9 ++++++--- .../MDAnalysisTests/topology/test_tprparser.py | 13 ++++++++----- 8 files changed, 19 insertions(+), 10 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2024.tpr create mode 100644 testsuite/MDAnalysisTests/data/tprs/all_bonded/dummy_2024.tpr create mode 100644 testsuite/MDAnalysisTests/data/tprs/virtual_sites/extra-interactions-2024.tpr diff --git a/package/CHANGELOG b/package/CHANGELOG index 78139e965e1..094ec0091ca 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,11 +15,13 @@ The rules for this file: ------------------------------------------------------------------------------- ??/??/?? IAlibay, HeetVekariya, marinegor, lilyminium, RMeli, - ljwoods2, aditya292002, pstaerk, PicoCentauri, BFedder + ljwoods2, aditya292002, pstaerk, PicoCentauri, BFedder, + tyler.je.reddy * 2.8.0 Fixes + * Add support for TPR files produced by Gromacs 2024.1 * Remove mutable data from ``progressbar_kwargs`` argument in ``AnalysisBase.run()`` (PR #4459) * Fix ChainReader `__repr__()` method when sub-reader is MemoryReader diff --git a/package/MDAnalysis/topology/TPRParser.py b/package/MDAnalysis/topology/TPRParser.py index 910d5b5623f..d6f3717bf1a 100644 --- a/package/MDAnalysis/topology/TPRParser.py +++ b/package/MDAnalysis/topology/TPRParser.py @@ -66,6 +66,7 @@ 122 28 2021 yes 127 28 2022 yes 129 28 2023 yes + 133 28 2024.1 yes ========== ============== ==================== ===== .. [*] Files generated by the beta versions of Gromacs 2020 are NOT supported. diff --git a/package/MDAnalysis/topology/tpr/setting.py b/package/MDAnalysis/topology/tpr/setting.py index c8a4fa93649..711154cf847 100644 --- a/package/MDAnalysis/topology/tpr/setting.py +++ b/package/MDAnalysis/topology/tpr/setting.py @@ -38,7 +38,7 @@ """ #: Gromacs TPR file format versions that can be read by the TPRParser. -SUPPORTED_VERSIONS = (58, 73, 83, 100, 103, 110, 112, 116, 119, 122, 127, 129) +SUPPORTED_VERSIONS = (58, 73, 83, 100, 103, 110, 112, 116, 119, 122, 127, 129, 133) # Some constants STRLEN = 4096 diff --git a/testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2024.tpr b/testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2024.tpr new file mode 100644 index 0000000000000000000000000000000000000000..d983c5db8d936918f04bf05f3b0d6637385498d2 GIT binary patch literal 515488 zcmeEv2b?8E)%^=Y&amXPBuN50FYe5+6LuCDU<0rOK_q99j7ShMU_!-&iWtBE2#Tnn z7}%XfQB)B5R1lG5Kt)7FKtK7A|2g&Q)T=4F>haZ 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