/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/examples/data/ |
H A D | par_all22_prot.inp | 171 HB CT1 330.000 1.0800 ! ALLOW PEP 173 HB CT2 330.000 1.0800 ! ALLOW PEP 175 HB CT3 330.000 1.0800 ! ALLOW PEP 303 OS CD 150.000 1.3340 ! ALLOW POL PEP 305 OS CT3 340.000 1.4300 ! ALLOW POL PEP 653 HB CT1 C 50.000 109.5000 ! ALLOW PEP 659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/science/cp2k/cp2k-2e995eec7fd208c8a72d9544807bd8b8ba8cd1cc/tests/Fist/sample_pot/ |
H A D | par_all22_prot.inp | 171 HB CT1 330.000 1.0800 ! ALLOW PEP 173 HB CT2 330.000 1.0800 ! ALLOW PEP 175 HB CT3 330.000 1.0800 ! ALLOW PEP 303 OS CD 150.000 1.3340 ! ALLOW POL PEP 305 OS CT3 340.000 1.4300 ! ALLOW POL PEP 653 HB CT1 C 50.000 109.5000 ! ALLOW PEP 659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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H A D | charmm.pot | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 749 HB CT1 C 50.000 109.5000 ! ALLOW PEP 755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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H A D | par_all27_prot_lipid.inp | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 749 HB CT1 C 50.000 109.5000 ! ALLOW PEP 755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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H A D | ethene_fake.pot | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 749 HB CT1 C 50.000 109.5000 ! ALLOW PEP 755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/science/cp2k-data/cp2k-7.1.0/tests/Fist/sample_pot/ |
H A D | par_all22_prot.inp | 171 HB CT1 330.000 1.0800 ! ALLOW PEP 173 HB CT2 330.000 1.0800 ! ALLOW PEP 175 HB CT3 330.000 1.0800 ! ALLOW PEP 303 OS CD 150.000 1.3340 ! ALLOW POL PEP 305 OS CT3 340.000 1.4300 ! ALLOW POL PEP 653 HB CT1 C 50.000 109.5000 ! ALLOW PEP 659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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H A D | ethene_fake.pot | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 749 HB CT1 C 50.000 109.5000 ! ALLOW PEP 755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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H A D | par_all27_prot_lipid.inp | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 749 HB CT1 C 50.000 109.5000 ! ALLOW PEP 755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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H A D | charmm.pot | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 749 HB CT1 C 50.000 109.5000 ! ALLOW PEP 755 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 757 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 759 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 869 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/biology/protomol/protomol/examples/bpti_water_1101/ |
H A D | bpti.par | 171 HB CT1 330.000 1.0800 ! ALLOW PEP 173 HB CT2 330.000 1.0800 ! ALLOW PEP 175 HB CT3 330.000 1.0800 ! ALLOW PEP 303 OS CD 150.000 1.3340 ! ALLOW POL PEP 305 OS CT3 340.000 1.4300 ! ALLOW POL PEP 653 HB CT1 C 50.000 109.5000 ! ALLOW PEP 659 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 661 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 663 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 773 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/biology/protomol/protomol/examples/bpti_water_14281/ |
H A D | bpti.par | 98 BOND H CD 330.000 {SD= .030} 1.110 ! ALLOW PEP POL ARO 124 BOND HB CT1 330.000 {SD= .030} 1.080 ! ALLOW PEP 126 BOND HB CT2 330.000 {SD= .030} 1.080 ! ALLOW PEP 128 BOND HB CT3 330.000 {SD= .030} 1.080 ! ALLOW PEP 254 BOND OS CD 150.000 {SD= .044} 1.334 ! ALLOW POL PEP 256 BOND OS CT3 340.000 {SD= .030} 1.430 ! ALLOW POL PEP 562 ANGLE HB CT1 C 50.00 {SD= .077} 109.5000 ! ALLOW PEP 568 ANGLE HB CT1 CT1 35.00 {SD= .092} 111.0000 ! ALLOW PEP 680 ANGLE NH1 CT1 HB 48.00 {SD= .079} 108.0000 ! ALLOW PEP 688 ANGLE NH1 CT2 HB 48.00 {SD= .079} 108.0000 ! ALLOW PEP [all …]
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/dports/science/mdynamix/md528/makemol/ |
H A D | Charmm_prot.ff | 105 H CD 1.1100 1381.7 ! ALLOW PEP POL AR 138 NC2 C 1.3650 1938.6 ! ALLOW PEP POL AR 142 NH1 C 1.3450 1549.2 ! ALLOW PEP POL AR 146 NH1 H 0.9970 1842.3 ! ALLOW PEP POL AR 147 NH1 HC 0.9800 1695.7 ! ALLOW PEP POL AR 148 NH2 CC 1.3600 1800.4 ! ALLOW PEP POL AR 176 O C 1.2300 2595.9 ! ALLOW PEP POL AR 177 O CC 1.2300 2721.5 ! ALLOW PEP POL AR 178 OB CC 1.2200 3140.2 ! ALLOW PEP POL AR 1353 C 3.5640 0.4606 ! ALLOW PEP POL AR [all …]
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/dports/science/lammps/lammps-stable_29Sep2021/tools/ch2lmp/example-cmap/ |
H A D | par_all36_prot.prm | 204 HB1 CT1 330.000 1.0800 ! ALLOW PEP 206 HB2 CT2 330.000 1.0800 ! ALLOW PEP 208 !HB3 CT3 330.000 1.0800 ! ALLOW PEP 314 OS CD 150.000 1.3340 ! ALLOW POL PEP 316 OS CT3 340.000 1.4300 ! ALLOW POL PEP 650 HB1 CT1 C 50.000 109.5000 ! ALLOW PEP 656 HB1 CT1 CT1 35.000 111.0000 ! ALLOW PEP 658 HB1 CT1 CT2 35.000 111.0000 ! ALLOW PEP 660 HB1 CT1 CT3 35.000 111.0000 ! ALLOW PEP 759 NH1 CT1 HB1 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/net/py-mpi4py/mpi4py-3.1.3/src/mpi4py/MPI/ |
H A D | typemap.pxi | 15 AddTypeMap(TypeDict, "?" , __CXX_BOOL__ ) # PEP-3118 & NumPy 17 AddTypeMap(TypeDict, "?" , __C_BOOL__ ) # PEP-3118 & NumPy 19 AddTypeMap(TypeDict, "c" , __CHAR__ ) # PEP-3118 & NumPy 22 AddTypeMap(TypeDict, "s", __CHAR__ ) # PEP-3118 23 AddTypeMap(TypeDict, "1s", __CHAR__ ) # PEP-3118 39 AddTypeMap(TypeDict, "g" , __LONG_DOUBLE__ ) # PEP-3118 & NumPy 41 AddTypeMap(TypeDict, "Zf" , __COMPLEX__ ) # PEP-3118 42 AddTypeMap(TypeDict, "Zd" , __DOUBLE_COMPLEX__ ) # PEP-3118 46 AddTypeMap(TypeDict, "Zf" , __COMPLEX8__ ) # PEP-3118 47 AddTypeMap(TypeDict, "Zd" , __COMPLEX16__ ) # PEP-3118 [all …]
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/dports/science/plumed/plumed2-2.7.2/test/namd/ |
H A D | par_all27_prot_lipid.prm | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 764 HB CT1 C 50.000 109.5000 ! ALLOW PEP 770 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 772 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 774 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 884 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/NAMD/test/ubq/ |
H A D | par_all27_prot_lipid.inp | 223 HB CT1 330.000 1.0800 ! ALLOW PEP 225 HB CT2 330.000 1.0800 ! ALLOW PEP 227 HB CT3 330.000 1.0800 ! ALLOW PEP 355 OS CD 150.000 1.3340 ! ALLOW POL PEP 357 OS CT3 340.000 1.4300 ! ALLOW POL PEP 764 HB CT1 C 50.000 109.5000 ! ALLOW PEP 770 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 772 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 774 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 884 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/math/vtk8/VTK-8.2.0/ThirdParty/mpi4py/vtkmpi4py/src/MPI/ |
H A D | typemap.pxi | 15 AddTypeMap(TypeDict, "?" , __CXX_BOOL__ ) # PEP-3118 & NumPy 17 AddTypeMap(TypeDict, "?" , __C_BOOL__ ) # PEP-3118 & NumPy 19 AddTypeMap(TypeDict, "c" , __CHAR__ ) # PEP-3118 & NumPy 22 ## AddTypeMap(TypeDict, "u" , __????__ ) # PEP-3118 23 ## AddTypeMap(TypeDict, "w" , __????__ ) # PEP-3118 40 AddTypeMap(TypeDict, "g" , __LONG_DOUBLE__ ) # PEP-3118 & NumPy 42 AddTypeMap(TypeDict, "Zf" , __COMPLEX__ ) # PEP-3118 43 AddTypeMap(TypeDict, "Zd" , __DOUBLE_COMPLEX__ ) # PEP-3118 47 AddTypeMap(TypeDict, "Zf" , __COMPLEX8__ ) # PEP-3118 48 AddTypeMap(TypeDict, "Zd" , __COMPLEX16__ ) # PEP-3118 [all …]
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/dports/biology/ncbi-toolkit/ncbi/data/ |
H A D | ContactPotential | 4 … PHE PRO SER THR TRP TYR VAL PEP 25 PEP 0.230563026 0.13291876 0.25607966 0.05201044 0.36486694 -0.150498745 -0.077391889 0.52039… 28 … PHE PRO SER THR TRP TYR VAL PEP 49 PEP 0.188818427 0.01354731 -0.01225009 0.03107457 0.194497590 -0.0054948567 -0.128051168 -0.051… 52 … PHE PRO SER THR TRP TYR VAL PEP 73 PEP 0.123833738 0.001150178 -0.08920746 -0.23762689 0.21849577 0.02950996 -0.18851709 -0.160148… 76 … PHE PRO SER THR TRP TYR VAL PEP 97 PEP -0.009818671 -0.0896968680 -0.163601758 -0.11448384 0.1536435387 -0.094030928 -0.20051217 -0.0… 100 … PHE PRO SER THR TRP TYR VAL PEP 121 PEP -0.008719303 -0.09990719 -0.075441645 -0.10838329 -0.0779771528 0.02594339 -0.109381742 -0.104… [all …]
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/dports/biology/ncbi-cxx-toolkit/ncbi_cxx--25_2_0/src/app/cn3d/data/ |
H A D | ContactPotential | 4 … PHE PRO SER THR TRP TYR VAL PEP 25 PEP 0.230563026 0.13291876 0.25607966 0.05201044 0.36486694 -0.150498745 -0.077391889 0.52039… 28 … PHE PRO SER THR TRP TYR VAL PEP 49 PEP 0.188818427 0.01354731 -0.01225009 0.03107457 0.194497590 -0.0054948567 -0.128051168 -0.051… 52 … PHE PRO SER THR TRP TYR VAL PEP 73 PEP 0.123833738 0.001150178 -0.08920746 -0.23762689 0.21849577 0.02950996 -0.18851709 -0.160148… 76 … PHE PRO SER THR TRP TYR VAL PEP 97 PEP -0.009818671 -0.0896968680 -0.163601758 -0.11448384 0.1536435387 -0.094030928 -0.20051217 -0.0… 100 … PHE PRO SER THR TRP TYR VAL PEP 121 PEP -0.008719303 -0.09990719 -0.075441645 -0.10838329 -0.0779771528 0.02594339 -0.109381742 -0.104… [all …]
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/dports/math/vtk6/VTK-6.2.0/ThirdParty/mpi4py/vtkmpi4py/src/MPI/ |
H A D | typemap.pxi | 16 AddTypeMap(TypeDict, "?" , __C_BOOL__ ) # PEP-3118 & NumPy 18 AddTypeMap(TypeDict, "c" , __CHAR__ ) # PEP-3118 & NumPy 20 ## AddTypeMap(TypeDict, "u" , __????__ ) # PEP-3118 21 ## AddTypeMap(TypeDict, "w" , __????__ ) # PEP-3118 37 AddTypeMap(TypeDict, "g" , __LONG_DOUBLE__ ) # PEP-3118 & NumPy 39 AddTypeMap(TypeDict, "Zf" , __COMPLEX__ ) # PEP-3118 40 AddTypeMap(TypeDict, "Zd" , __DOUBLE_COMPLEX__ ) # PEP-3118 44 AddTypeMap(TypeDict, "Zf" , __COMPLEX8__ ) # PEP-3118 45 AddTypeMap(TypeDict, "Zd" , __COMPLEX16__ ) # PEP-3118 49 AddTypeMap(TypeDict, "Zf" , __C_FLOAT_COMPLEX__ ) # PEP-3118 [all …]
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/dports/textproc/py-docutils/docutils-0.17.1/docs/peps/ |
H A D | pep-0256.txt | 1 PEP: 256 58 in PEP 257, "Docstring Conventions" [#PEP-257]_. 63 * Processing mechanisms. This PEP (PEP 256) outlines the high-level 65 (DPS). PEP 258, "Docutils Design Specification" [#PEP-258]_, is an 152 contexts; see PEP 258 [#PEP-258]_), and the order of definitions. 180 PEP 257 [#PEP-257]_ documents some of these issues. 209 implementation. PEP 258 [#PEP-258]_ documents these issues. 213 4. Input markup specifications: docstring syntax. PEP 287 [#PEP-287]_ 244 .. [#PEP-287] PEP 287, reStructuredText Docstring Format, Goodger 247 .. [#PEP-257] PEP 257, Docstring Conventions, Goodger, Van Rossum [all …]
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/dports/science/apbs/apbs-pdb2pqr-apbs-1.5-102-g500c1473/apbs/contrib/iapbs/modules/CHARMM/examples/RAS-RAF/data/ |
H A D | par_all27_prot_na.prm | 192 HB CT1 330.000 1.0800 ! ALLOW PEP 194 HB CT2 330.000 1.0800 ! ALLOW PEP 196 HB CT3 330.000 1.0800 ! ALLOW PEP 324 OS CD 150.000 1.3340 ! ALLOW POL PEP 326 OS CT3 340.000 1.4300 ! ALLOW POL PEP 861 HB CT1 C 50.000 109.5000 ! ALLOW PEP 867 HB CT1 CT1 35.000 111.0000 ! ALLOW PEP 869 HB CT1 CT2 35.000 111.0000 ! ALLOW PEP 871 HB CT1 CT3 35.000 111.0000 ! ALLOW PEP 981 NH1 CT1 HB 48.000 108.0000 ! ALLOW PEP [all …]
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/dports/sysutils/py-pkginfo/pkginfo-1.8.2/docs/ |
H A D | metadata.rst | 7 - Metadata version 1.0 is specified in `PEP 241`_. 8 - Metadata version 1.1 is specified in `PEP 314`_. 9 - Metadata version 1.2 is specified in `PEP 345`_ (still in draft). 27 .. _`PEP 241`: http://svn.python.org/projects/peps/trunk/pep-0241.txt 28 .. _`PEP 314`: http://svn.python.org/projects/peps/trunk/pep-0314.txt 29 .. _`PEP 345`: http://svn.python.org/projects/peps/trunk/pep-0345.txt
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/dports/www/firefox-esr/firefox-91.8.0/testing/web-platform/tests/tools/third_party/packaging/docs/ |
H A D | markers.rst | 8 `PEP 508`_ defines the scheme which has been implemented by this module. 57 together. Each marker will be parsed according to PEP 508. 69 :raises: UndefinedComparison: If the marker uses a PEP 440 comparison on 70 strings which are not valid PEP 440 versions. 78 does not conform to PEP 508. 83 Raised when attempting to evaluate a :class:`Marker` with a PEP 440 84 comparison operator against values that are not valid PEP 440 versions. 93 .. _`PEP 508`: https://www.python.org/dev/peps/pep-0508/
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/dports/www/firefox/firefox-99.0/testing/web-platform/tests/tools/third_party/packaging/docs/ |
H A D | markers.rst | 8 `PEP 508`_ defines the scheme which has been implemented by this module. 57 together. Each marker will be parsed according to PEP 508. 69 :raises: UndefinedComparison: If the marker uses a PEP 440 comparison on 70 strings which are not valid PEP 440 versions. 78 does not conform to PEP 508. 83 Raised when attempting to evaluate a :class:`Marker` with a PEP 440 84 comparison operator against values that are not valid PEP 440 versions. 93 .. _`PEP 508`: https://www.python.org/dev/peps/pep-0508/
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