From 79e0c860ca560f2b9d2677fcf71593226691a9db Mon Sep 17 00:00:00 2001 From: Jonathan Barnoud Date: Thu, 2 Mar 2023 14:36:02 +0100 Subject: [PATCH] Support TPR files produced by gromacs 2023 (#4052) * Add test TPR files for gromacs 2023 * Allow tpx version 129 These files are produced by gromacs 2023. Note that we only allow the tpx version here. We do not implement any of the changes to the tpr format. * Update changelog to account for TPR 129 * Update the documentation to account for tpx 129 --- package/CHANGELOG | 3 ++- package/MDAnalysis/topology/TPRParser.py | 1 + package/MDAnalysis/topology/tpr/setting.py | 2 +- .../data/tprs/2lyz_gmx_2023.tpr | Bin 0 -> 515472 bytes .../data/tprs/all_bonded/dummy_2023.tpr | Bin 0 -> 5136 bytes .../virtual_sites/extra-interactions-2023.tpr | Bin 0 -> 16072 bytes testsuite/MDAnalysisTests/datafiles.py | 8 ++++++-- .../MDAnalysisTests/topology/test_tprparser.py | 10 +++++++--- 8 files changed, 17 insertions(+), 7 deletions(-) create mode 100644 testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2023.tpr create mode 100644 testsuite/MDAnalysisTests/data/tprs/all_bonded/dummy_2023.tpr create mode 100644 testsuite/MDAnalysisTests/data/tprs/virtual_sites/extra-interactions-2023.tpr diff --git a/package/CHANGELOG b/package/CHANGELOG index a841a6c5d8d..b609f4add46 100644 --- a/package/CHANGELOG +++ b/package/CHANGELOG @@ -15,7 +15,7 @@ The rules for this file: ------------------------------------------------------------------------------ ??/??/?? IAlibay, pgbarletta, mglagolev, hmacdope, manuel.nuno.melo, chrispfae, - ooprathamm, MeetB7, BFedder, v-parmar, MoSchaeffler + ooprathamm, MeetB7, BFedder, v-parmar, MoSchaeffler, jbarnoud * 2.5.0 Fixes @@ -28,6 +28,7 @@ Fixes (Issue #3336) Enhancements + * Add support for TPR files produced by Gromacs 2023 (Issue #4047) * Add distopia distance calculation library bindings as a selectable backend for `calc_bonds` in `MDA.lib.distances`. (Issue #3783, PR #3914) * AuxReaders are now pickle-able and copy-able (Issue #1785, PR #3887) diff --git a/package/MDAnalysis/topology/TPRParser.py b/package/MDAnalysis/topology/TPRParser.py index 995916ed045..733d8bd994f 100644 --- a/package/MDAnalysis/topology/TPRParser.py +++ b/package/MDAnalysis/topology/TPRParser.py @@ -65,6 +65,7 @@ 119 27 2020[*]_ yes 122 28 2021 yes 127 28 2022 yes + 129 28 2023 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 5507438e2a6..c8a4fa93649 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) +SUPPORTED_VERSIONS = (58, 73, 83, 100, 103, 110, 112, 116, 119, 122, 127, 129) # Some constants STRLEN = 4096 diff --git a/testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2023.tpr b/testsuite/MDAnalysisTests/data/tprs/2lyz_gmx_2023.tpr new file mode 100644 index 0000000000000000000000000000000000000000..e90210b163e57d8ab381767a75e0e7d884ee6125 GIT binary patch literal 515472 zcmeEv2b?8E)%^=Y&amXPBuN50FYe5+6LuCDWCO4uf=JFH8Id3&iU}1HDqsKuA}XSS zVqkX`MNmQHQ$a+M0TmGy0sZ7d{^!)IQ?I7zs@JpoR=_{AzozQkbMNh{Tes_W_j@xG z3WZe)g~H0O+-2|iyU&|DwKAz<{^EJURYxm)<{e9LeIgNdo||L+~AxQH~O)V2}WPhIZE?_SeiWL)JtQ* zT2_J?Re~8+f*DmbBRj)NFprAnVfm^?FRU?_<_BY}y3vo#pSViZVBS@Yxfm)2gRcgI zuLgs!27|9^@TIvU6NgX>rcra#m^(Ajbki8!Ghj50(&(-MqY0HpgKMxB%%~R3s20qq zrWut+cMHzp<~ACPxURXC=4$MAvFe(ou=vtw5TCl{CQZ#qIG9I0m`6RBM_u!fy+&_w zLt_@!NK5mAoM>pw($q*xqx(#ZP$L*~Lt`$DhDkG!$7mTkj7+;^pR~k8GVg~hTq@_JVMq@6$iuVQlv9s%& zIQm{!bz6Mzw27nboi=f_z0)R+ws+dZ(e_T$Xys316xPUugYmSB=e+$|1GgjZ?NwY$ zV<8iaIVhvOu8fxEgqFeRdxO#U2BYr{M&B-@^JY&Rtt+E;p6y~edVHW6L^vpsy+MiW zbtSSicb~vhFj`kEOLHe?L9Z*DrLlks3TSUtQMdDOWm7naU{C{lgBsWy)WF_$4IGkW!sZ(Sqp8QtgLz;{si zdK*DH1m&)`q0kp6-gEQ@)vni7I~#;XaODLxt~aQ0y+MuZ4QgDkt8vzUGYG1yY~q87 z2lcGi)idb_J3&)Hw0uytdV{Lf8&s{{plbC_55^Nzt=^z&^-d42eOI+gqZ4nzdxQGb z8`Q7fpnmlR^{Y3iU%f&7>J92wud81+GOlU~2ayaaRAt)4`dSGp7M_YHTwax+VpW2Q zRS7CqC8$`HX%iz^nKp5Jm1z@Ky5cHUYd#fMr-Xy?1=XqIs+065Ue1-ECRKu(R0(QQ z#nmM1FQ`P7%EU{!;wqE$bqRAj(AZo1W2I8n{wQUosT69Vf@UKHx5LWA#0$R?Jn>ar z5tDup{-9u0T)`@jy3t$HpmtS)2fd1W(38H#E*uOssBM*?wpCnhv-Yl{2?r|?)UirX z$11Llab>hh@)e9VC|8xBTvdW{RjCDG4T@AHC{mT6NL7L&RSAkzB`8vrph#7MB2@{B zRK*o3J6~6rN}~r%y#8H@D$NZUWwU$)F$`){C8$xAphi`K8dY&Msyr`To}gS+T)9G) z2BQcnS0$)im7sD}f+w*`P`N5W<*K;nFN`t>NHf^#f}&OlidrQoYL%d8Nc9o#mRf1wy35s2% zFNknZ?5aVrs|Llc8Wg)~Q0%Hfv8x8ft{N1(YEbN|L9wd_#jfg#U1{#b+x2Qt_Nu|V z&1z8gszKSS_DYxw5ls<;wN6VRaeJaSqmIYI4Eq@Y7pz-p{*Je zwrWt=szG6^28FE}JfKyB!d49mTh$e|(wOci>{Q*Ony^Z6X>_j%+kQ1DaMhr|Rf7Uo z4GLT}C~#F*;7X%=OgvLi>Z-2P+3?rhJy2;Z2y{>dt3eg4234>cRKaRc1*@(K+VHsA zCmdvodpr{#ggdBs)u7^4gNj#m6;J*q-bGYhnX`OQ+p0lrs|K~L8q~IGP}{0OZL7N4 zW|yMb46cNr!c~I`R}Cs$HK=gapu$yy3Rev(Ts5e0)u6&vg9=v-DqJ(4Qp&{A?jfW5pYrTu zw+~LG^eoRkG^8e8S+$_B)m&jK?Gak41ef%n!o?V9C8J#G%sX=7zU-Q=1P~1c~GfpL8Yn%m8uq0s#;K~YC)x{1(m86 zRH|A~scJ!`ss)v*7F4EMP?>73GL`4=uRYODHKx$5qbt2Dazgyg8Z8dVy7Wx!}2rP2KY zM%7B=REa8$zG|YTt58-mcp$3>4`lV=fvg@pkkx~VQx7UmJ*YVKpyJen3R4d%Og*SD z^`OGkg9=j*Doj17F!i9q)Po9B4=PMOs4(@Q!qi=bvGEM*NQx6JHJt#c&pzzd#!cz|lPdz9+^`P+7gExfrpb*uALR1e5 zQ9UR`^`H>dgF;jf3Q;{MM0Hn)Y)-lIBRsL_)Ptf^4~kAbC_43^=+uLvQxA$xJt#W$ zpyaOyL58@ZppL+0muO8H& zx~o4ee~qB(G=kTAjiA;vf?CrEYE8q{8u_2N=QP|?kobvvP9u1|*9dAzBd8&bpoTPp z8qx@ANF%5rji81!f*R5YYDgn^YH0*Dr4iJWMo?24K}~4{HKh^Mltxff8bM8I1U01* z)Rab0QyM`{X#_Q;5!94MP*WN~O=-AC6uX|mi@HYeqOK9tltxff8bM8I1U04MYKlEy zP)Qm=C20heq!Cn-Mo>u_u98^)LH%e1^`jBgk48{G8bSSN1ofj4)Q?86-!_8%wh`>N zjbOiR1p93xct6z$_S;6V-!_8%wh`>NjbOiRxc#>V z?m2etJIaYx&0x1`2D??$?N&Xr4-LFF-OklB_lW0kdbiQD%jwVIwBz>d_FOydZaw=S z_8hy3cUR5egN$ad(>2{rR~nu8pw;MrrYg`yH6ZguR_8!ToDru&eh4yLzA7 z)$Iv_y}Zxu<@SWV!50Afg3Y}z*xdVq&Al(!-1~yfy)W3@`+_aFFW7?nf-Sf&*n<0l zEx0e(g8SSSYy%MNe0{;r*B9)3eZkJx7wmj}!Oqtg>{orke$^N3SAD^L)fenneZhX! z7wlJk!G6^j>{oqmzq0dpyOgkA^9fIU71f??a!k(v`c-oQ2o^Y^y^~~Pi{R&fQOw%a26PL$k zN{Ft8Qy$x`E#0jxoz<4klC(6si!Iybv0d8yF5=5$2ehRJcv4;UP88%yVqggQ+LmGZVc}(~ITuZnIUA z%VQ%N9lAPOd1P<>YEx;h&Q)rkb*@{Bp0P1+dSh;S<#u*J#hcPtdrG7G&({e{^L0Lq zZC|a(y!JHaxoMPV?;?fLn5=rnW_iPy<%U7IqKv*bj#=$-KrWr~$ZX{v63R*E?6Qv? 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z4(n3;b1{NLyd(Ljq1<=DG2BO`T}3LvVPXD}=A6G@jBj+8QPVp*Jk&fYBGTX6FE}jF ze3^f6U{JKQiegL{7pTiswR0}beZ#||qP@eS1Ez#6mcDtdALtzu6&36qW*!~s9Tvqo z{wZd#Uvy9a{Qbn@gW3Ea-MI*X{^r49=3FwOgCj!xqs+qt%$IcrA>z9_!+muT=^x-9 z=^y6nZ!S$^KyZkEn0M%ZjQ9_iQK6B(T{Y#o?uT^A(&efi#`V}cBzU{thJ5XG!QE$&?m%70Gb*e1p6r1O0=g7LKcO!G2FyurIe{_@b`-{V%?193B7w literal 0 HcmV?d00001 diff --git a/testsuite/MDAnalysisTests/datafiles.py b/testsuite/MDAnalysisTests/datafiles.py index 9456b53b1db..68417b9e560 100644 --- a/testsuite/MDAnalysisTests/datafiles.py +++ b/testsuite/MDAnalysisTests/datafiles.py @@ -81,13 +81,14 @@ "TPR450", "TPR451", "TPR452", "TPR453", "TPR454", "TPR455", "TPR455Double", "TPR460", "TPR461", "TPR502", "TPR504", "TPR505", "TPR510", "TPR2016", "TPR2018", "TPR2019B3", "TPR2020B2", "TPR2020", "TPR2020Double", - "TPR2021", "TPR2021Double", "TPR2022RC1", + "TPR2021", "TPR2021Double", "TPR2022RC1", "TPR2023", "TPR510_bonded", "TPR2016_bonded", "TPR2018_bonded", "TPR2019B3_bonded", "TPR2020B2_bonded", "TPR2020_bonded", "TPR2020_double_bonded", "TPR2021_bonded", "TPR2021_double_bonded", "TPR2022RC1_bonded", - "TPR334_bonded", + "TPR334_bonded", "TPR2023_bonded", "TPR_EXTRA_2021", "TPR_EXTRA_2020", "TPR_EXTRA_2018", "TPR_EXTRA_2016", "TPR_EXTRA_407", "TPR_EXTRA_2022RC1", + "TPR_EXTRA_2023", "PDB_sub_sol", "PDB_sub_dry", # TRRReader sub selection "TRR_sub_sol", "XTC_sub_sol", @@ -383,6 +384,7 @@ TPR2020 = resource_filename(__name__, 'data/tprs/2lyz_gmx_2020.tpr') TPR2021 = resource_filename(__name__, 'data/tprs/2lyz_gmx_2021.tpr') TPR2022RC1 = resource_filename(__name__, 'data/tprs/2lyz_gmx_2022-rc1.tpr') +TPR2023 = resource_filename(__name__, 'data/tprs/2lyz_gmx_2023.tpr') # double precision TPR455Double = resource_filename(__name__, 'data/tprs/drew_gmx_4.5.5.double.tpr') TPR460 = resource_filename(__name__, 'data/tprs/ab42_gmx_4.6.tpr') @@ -401,7 +403,9 @@ TPR2021_bonded = resource_filename(__name__, 'data/tprs/all_bonded/dummy_2021.tpr') TPR2021_double_bonded = resource_filename(__name__, 'data/tprs/all_bonded/dummy_2021_double.tpr') TPR2022RC1_bonded = resource_filename(__name__, 'data/tprs/all_bonded/dummy_2022-rc1.tpr') +TPR2023_bonded = resource_filename(__name__, 'data/tprs/all_bonded/dummy_2023.tpr') # all interactions +TPR_EXTRA_2023 = resource_filename(__name__, 'data/tprs/virtual_sites/extra-interactions-2023.tpr') TPR_EXTRA_2022RC1 = resource_filename(__name__, 'data/tprs/virtual_sites/extra-interactions-2022-rc1.tpr') TPR_EXTRA_2021 = resource_filename(__name__, 'data/tprs/virtual_sites/extra-interactions-2021.tpr') TPR_EXTRA_2020 = resource_filename(__name__, 'data/tprs/virtual_sites/extra-interactions-2020.tpr') diff --git a/testsuite/MDAnalysisTests/topology/test_tprparser.py b/testsuite/MDAnalysisTests/topology/test_tprparser.py index dfdaca7d7a5..8f4a1af6c61 100644 --- a/testsuite/MDAnalysisTests/topology/test_tprparser.py +++ b/testsuite/MDAnalysisTests/topology/test_tprparser.py @@ -32,13 +32,14 @@ TPR450, TPR451, TPR452, TPR453, TPR454, TPR455, TPR455Double, TPR460, TPR461, TPR502, TPR504, TPR505, TPR510, TPR510_bonded, TPR2016, TPR2018, TPR2019B3, TPR2020B2, TPR2020, TPR2020Double, - TPR2021, TPR2021Double, TPR2022RC1, + TPR2021, TPR2021Double, TPR2022RC1, TPR2023, TPR2016_bonded, TPR2018_bonded, TPR2019B3_bonded, TPR2020B2_bonded, TPR2020_bonded, TPR2020_double_bonded, TPR2021_bonded, TPR2021_double_bonded, TPR334_bonded, - TPR2022RC1_bonded, + TPR2022RC1_bonded, TPR2023_bonded, TPR_EXTRA_2021, TPR_EXTRA_2020, TPR_EXTRA_2018, TPR_EXTRA_2016, TPR_EXTRA_407, TPR_EXTRA_2022RC1, + TPR_EXTRA_2023, XTC, ) from MDAnalysisTests.topology.base import ParserBase @@ -55,6 +56,8 @@ TPR2020_bonded, TPR2020_double_bonded, TPR2022RC1_bonded, + TPR2023_bonded, + TPR_EXTRA_2023, TPR_EXTRA_2022RC1, TPR_EXTRA_2021, TPR_EXTRA_2020, @@ -111,7 +114,7 @@ class TestTPRGromacsVersions(TPRAttrs): TPR407, TPR450, TPR451, TPR452, TPR453, TPR454, TPR455, TPR502, TPR504, TPR505, TPR510, TPR2016, TPR2018, TPR2019B3, TPR2020, TPR2020Double, - TPR2021, TPR2021Double, TPR2022RC1]) + TPR2021, TPR2021Double, TPR2022RC1, TPR2023,]) def filename(self, request): return request.param @@ -238,6 +241,7 @@ 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, )) def bonds_water(request): parser = MDAnalysis.topology.TPRParser.TPRParser(request.param).parse()