From 66d92772525fd864d27ee0148d12a022f05bd8c4 Mon Sep 17 00:00:00 2001 From: Tyler Reddy Date: Fri, 14 Feb 2025 17:48:08 -0700 Subject: [PATCH 1/3] ENH: tpx 137 support * Add support for GROMACS `2025.0` `.tpr` version 137, which mostly involves accounting for the new PyTorch neural network potential field, `F_ENNPOT`. Most of the other changes are similar to the approach I previously used for bumping `.tpr` version support in gh-4866. * Some other `.tpr` additions are noted at https://github.com/MDAnalysis/mdanalysis/discussions/4888, but we don't appear to need to use those within the context of our current `.tpr` parsing tests. It may be sensible to occasionally generate `.tpr` test files that use those extra bells and whistles to see how we fare, though as a first pass here the full testsuite passes for us if we simply do the usual `gmx convert-tpr` at the latest stable GROMACS release tag `v2025.0` and propagate our current TPR testing to additionally use the converted files. --- package/CHANGELOG | 2 +- package/MDAnalysis/topology/TPRParser.py | 1 + package/MDAnalysis/topology/tpr/setting.py | 6 ++++-- package/MDAnalysis/topology/tpr/utils.py | 4 ++++ .../data/tprs/2lyz_gmx_2025_0.tpr | Bin 0 -> 515496 bytes .../data/tprs/all_bonded/dummy_2025_0.tpr | Bin 0 -> 5196 bytes .../extra-interactions-2025_0.tpr | Bin 0 -> 16132 bytes testsuite/MDAnalysisTests/datafiles.py | 8 ++++++++ .../MDAnalysisTests/topology/test_tprparser.py | 10 ++++++++-- 9 files changed, 26 insertions(+), 5 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2025_0.tpr create mode 100644 testsuite/MDAnalysisTests/data/tprs/all_bonded/dummy_2025_0.tpr create mode 100644 testsuite/MDAnalysisTests/data/tprs/virtual_sites/extra-interactions-2025_0.tpr diff --git a/package/CHANGELOG b/package/CHANGELOG index f7546dbeb26..a7f3aa2715d 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -20,7 +20,7 @@ The rules for this file: * 2.9.0 Fixes - * Add support for TPR files produced by GROMACS 2024.4 + * Add support for TPR files produced by GROMACS 2024.4 and GROMACS 2025.0 * Fixes invalid default unit from Angstrom to Angstrom^{-3} for convert_density() function. (Issue #4829) * Fixes deprecation warning Array to scalar convertion. Replaced atan2() with np.arctan2() (Issue #4339) * Replaced mutable defaults with None and initialized them within diff --git a/package/MDAnalysis/topology/TPRParser.py b/package/MDAnalysis/topology/TPRParser.py index 6adac116e84..5fd29d19851 100644 --- a/package/MDAnalysis/topology/TPRParser.py +++ b/package/MDAnalysis/topology/TPRParser.py @@ -68,6 +68,7 @@ 129 28 2023 yes 133 28 2024.1 yes 134 28 2024.4 yes + 137 28 2025.0 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 1fd0a682835..0308cedc9e2 100644 --- a/package/MDAnalysis/topology/tpr/setting.py +++ b/package/MDAnalysis/topology/tpr/setting.py @@ -53,6 +53,7 @@ 129, 133, 134, + 137, ) # Some constants @@ -94,12 +95,12 @@ F_DIHRESVIOL, F_CONSTR, F_CONSTRNC, F_SETTLE, F_VSITE1, F_VSITE2, F_VSITE2FD, F_VSITE3, F_VSITE3FD, F_VSITE3FAD, F_VSITE3OUT, F_VSITE4FD, F_VSITE4FDN, F_VSITEN, - F_COM_PULL, F_DENSITYFITTING, F_EQM, F_EPOT, F_EKIN, + F_COM_PULL, F_DENSITYFITTING, F_EQM, F_ENNPOT, F_EPOT, F_EKIN, F_ETOT, F_ECONSERVED, F_TEMP, F_VTEMP_NOLONGERUSED, F_PDISPCORR, F_PRES, F_DHDL_CON, F_DVDL, F_DKDL, F_DVDL_COUL, F_DVDL_VDW, F_DVDL_BONDED, F_DVDL_RESTRAINT, F_DVDL_TEMPERATURE, F_NRE -) = list(range(95)) +) = list(range(96)) # fmt: on #: Function types from ``/src/gmxlib/tpxio.c`` @@ -127,6 +128,7 @@ (tpxv_GenericInternalParameters, F_DENSITYFITTING), (tpxv_VSite1, F_VSITE1), (tpxv_VSite2FD, F_VSITE2FD), + (137, F_ENNPOT), ] # fmt: on diff --git a/package/MDAnalysis/topology/tpr/utils.py b/package/MDAnalysis/topology/tpr/utils.py index 98b4a4bb845..a3321813921 100644 --- a/package/MDAnalysis/topology/tpr/utils.py +++ b/package/MDAnalysis/topology/tpr/utils.py @@ -702,6 +702,10 @@ def do_iparams(data, functypes, fver): elif i in [setting.F_CMAP]: data.unpack_int() # cmap.cmapA data.unpack_int() # cmap.cmapB + elif i in [setting.F_ENNPOT]: + # TODO: handle the new neural network potentials + # supported from GROMACS 2025.0 + pass else: raise NotImplementedError(f"unknown functype: {i}") return diff --git a/testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2025_0.tpr b/testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2025_0.tpr new file mode 100644 index 0000000000000000000000000000000000000000..552f8c9424588b8626304c8730207146e1235f31 GIT binary patch literal 515496 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cA->VUfuT|jM^!mzzm_Z1pW8BgRcHME7y4@|6#xJL literal 0 HcmV?d00001 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 1591450cc43..73fd11048fc 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -133,6 +133,7 @@ "TPR2023", "TPR2024", "TPR2024_4", + "TPR2025_0", "TPR510_bonded", "TPR2016_bonded", "TPR2018_bonded", @@ -147,6 +148,7 @@ "TPR2023_bonded", "TPR2024_bonded", "TPR2024_4_bonded", + "TPR2025_0_bonded", "TPR_EXTRA_2021", "TPR_EXTRA_2020", "TPR_EXTRA_2018", @@ -156,6 +158,7 @@ "TPR_EXTRA_2023", "TPR_EXTRA_2024", "TPR_EXTRA_2024_4", + "TPR_EXTRA_2025_0", "PDB_sub_sol", "PDB_sub_dry", # TRRReader sub selection "TRR_sub_sol", @@ -553,6 +556,7 @@ TPR2023 = (_data_ref / "tprs/2lyz_gmx_2023.tpr").as_posix() TPR2024 = (_data_ref / "tprs/2lyz_gmx_2024.tpr").as_posix() TPR2024_4 = (_data_ref / "tprs/2lyz_gmx_2024_4.tpr").as_posix() +TPR2025_0 = (_data_ref / "tprs/2lyz_gmx_2025_0.tpr").as_posix() # double precision TPR455Double = (_data_ref / "tprs/drew_gmx_4.5.5.double.tpr").as_posix() TPR460 = (_data_ref / "tprs/ab42_gmx_4.6.tpr").as_posix() @@ -584,7 +588,11 @@ TPR2023_bonded = (_data_ref / "tprs/all_bonded/dummy_2023.tpr").as_posix() TPR2024_bonded = (_data_ref / "tprs/all_bonded/dummy_2024.tpr").as_posix() TPR2024_4_bonded = (_data_ref / "tprs/all_bonded/dummy_2024_4.tpr").as_posix() +TPR2025_0_bonded = (_data_ref / "tprs/all_bonded/dummy_2025_0.tpr").as_posix() # all interactions +TPR_EXTRA_2025_0 = ( + _data_ref / "tprs/virtual_sites/extra-interactions-2025_0.tpr" +).as_posix() TPR_EXTRA_2024_4 = ( _data_ref / "tprs/virtual_sites/extra-interactions-2024_4.tpr" ).as_posix() diff --git a/testsuite/MDAnalysisTests/topology/test_tprparser.py b/testsuite/MDAnalysisTests/topology/test_tprparser.py index f2b93e0fcbb..c195801577d 100644 --- a/testsuite/MDAnalysisTests/topology/test_tprparser.py +++ b/testsuite/MDAnalysisTests/topology/test_tprparser.py @@ -34,11 +34,13 @@ TPR2016, TPR2018, TPR2019B3, TPR2020, TPR2020B2, TPR2021, TPR2022RC1, TPR2023, TPR2024, TPR2024_4, + TPR2025_0, TPR_EXTRA_407, TPR_EXTRA_2016, TPR_EXTRA_2018, TPR_EXTRA_2020, TPR_EXTRA_2021, TPR_EXTRA_2022RC1, TPR_EXTRA_2023, TPR_EXTRA_2024, TPR_EXTRA_2024_4, XTC, TPR334_bonded, + TPR_EXTRA_2025_0, TPR455Double, TPR510_bonded, TPR2016_bonded, TPR2018_bonded, TPR2019B3_bonded, TPR2020_bonded, @@ -47,6 +49,7 @@ TPR2021_bonded, TPR2021_double_bonded, TPR2021Double, TPR2022RC1_bonded, TPR2023_bonded, TPR2024_4_bonded, + TPR2025_0_bonded, TPR2024_bonded) from numpy.testing import assert_equal @@ -66,6 +69,8 @@ TPR2023_bonded, TPR2024_bonded, TPR2024_4_bonded, + TPR2025_0_bonded, + TPR_EXTRA_2025_0, TPR_EXTRA_2024_4, TPR_EXTRA_2024, TPR_EXTRA_2023, @@ -148,7 +153,8 @@ class TestTPRGromacsVersions(TPRAttrs): TPR400, TPR402, TPR403, TPR404, TPR405, TPR406, TPR407, TPR450, TPR451, TPR452, TPR453, TPR454, TPR455, TPR502, TPR504, TPR505, TPR510, TPR2016, TPR2018, TPR2019B3, TPR2020, TPR2020Double, - TPR2021, TPR2021Double, TPR2022RC1, TPR2023, TPR2024, TPR2024_4 + TPR2021, TPR2021Double, TPR2022RC1, TPR2023, TPR2024, TPR2024_4, + TPR2025_0, ] ) # fmt: on @@ -315,7 +321,7 @@ def test_all_impropers(topology, impr): @pytest.fixture(params=( TPR400, TPR402, TPR403, TPR404, TPR405, TPR406, TPR407, TPR450, TPR451, TPR452, TPR453, TPR454, TPR502, TPR504, TPR505, TPR510, - TPR2016, TPR2018, TPR2023, TPR2024, TPR2024_4, + TPR2016, TPR2018, TPR2023, TPR2024, TPR2024_4, TPR2025_0, ) ) # fmt: on From 2522224f9cd8777b7d49b0cf684a8ab37897da6d Mon Sep 17 00:00:00 2001 From: Andrey Alekseenko Date: Sun, 2 Mar 2025 20:18:47 +0100 Subject: [PATCH 2/3] TST: Add GROMACS 2025.0 TPR with NNpot * Generated input file with random set of features enabled Using inputs from gromacs/src/testutils/simulationdatabase/ `gmx grompp -f tt6710474.mdp -c ala.gro -n ala.ndx -p ala.top -o ala_nnpot_gmx_2025_0.tpr` * Add Andrey to `CHANGELOG` --- package/CHANGELOG | 2 +- .../data/tprs/ala_nnpot_gmx_2025_0.tpr | Bin 0 -> 10936 bytes testsuite/MDAnalysisTests/datafiles.py | 5 ++++ .../topology/test_tprparser.py | 26 ++++++++++++++++-- 4 files changed, 30 insertions(+), 3 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/tprs/ala_nnpot_gmx_2025_0.tpr diff --git a/package/CHANGELOG b/package/CHANGELOG index a7f3aa2715d..21a196475b7 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,7 +15,7 @@ The rules for this file: ------------------------------------------------------------------------------- ??/??/?? 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