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Activity for chemfiles

  • Guillaume Fraux committed [abad8f]

    Release version 0.8.0-rc1

  • Guillaume Fraux committed [2a81e1]

    Include and use an internal version of NetCDF

  • Guillaume Fraux committed [36d8fa]

    Enable DLL build on appveyor

  • Guillaume Fraux committed [450fd5]

    Fix out of bounds access in example

  • Guillaume Fraux committed [d278ad]

    Release version 0.7.3

  • Guillaume Fraux committed [da3593]

    Fix missing dihedrals generation

  • Guillaume Fraux committed [e08b53]

    Modernize cmake usage and bump required version to 2.8.12

  • Guillaume Fraux committed [23ac54]

    Actually run the tests with icc and pgi

  • Guillaume Fraux committed [865eae]

    Do not cache lines in BasicFile

  • Guillaume Fraux committed [cbd186]

    Ignore codecov/patch target

  • Guillaume Fraux committed [540c34]

    Use a smaller netcdf archive

  • Guillaume Fraux committed [dc0e5a]

    Set the DLL subsystem to CONSOLE

  • Guillaume Fraux committed [fa7430]

    Find the DLL for the tests by setting PATH

  • Guillaume Fraux committed [a156c1]

    Setup cmake policy CM0042

  • Guillaume Fraux committed [91157e]

    Improve netcdf handling when cross-compiling

  • Guillaume Fraux committed [725a65]

    Use fmt for writing XYZ files too

  • Guillaume Fraux committed [6b74aa]

    Get all matching bonds/angles/dihedrals in selections

  • Guillaume Fraux committed [dc0b65]

    Obey ${LIB_SUFFIX} if set for packaging

  • Guillaume Fraux committed [dcecad]

    Define all functions in the chemfiles namespace

  • Guillaume Fraux committed [30578b]

    Handle all possible line ending markers

  • Guillaume Fraux committed [5f5c0c]

    Do not check for compiler support of sanitizers

  • Guillaume Fraux committed [1af46b]

    Do not set C standard for external code

  • Guillaume Fraux committed [e90e3e]

    Use a fixed version for GCC on OS X

  • Guillaume Fraux committed [67a0a4]

    Use an archive for fmtlib too

  • Guillaume Fraux committed [2c5888]

    Install the DLL when cross-compiling

  • Guillaume Fraux committed [f77f7a]

    Allow to run test with DLL on windows

  • Guillaume Fraux committed [36e68c]

    Document the external libraries usage

  • Guillaume Fraux committed [18a58e]

    Fix documentation

  • Guillaume Fraux committed [4d09b8]

    DLL-Export all possible user-facing classes

  • Guillaume Fraux committed [ae858c]

    Release 0.7.2

  • Guillaume Fraux committed [1af0d5]

    Manually implement strdup in molfiles plugin

  • Guillaume Fraux committed [12364f]

    Fix an invalid access in the operator stack

  • Guillaume Fraux committed [bfed99]

    Provide both operator== and operator!= for UnitCell

  • Guillaume Fraux committed [028645]

    Add more tests for the bond detection

  • Guillaume Fraux committed [42e87f]

    Update fmtlib to compile with intel

  • Guillaume Fraux committed [1ca2f1]

    Move molfiles patches to a separated repository

  • Guillaume Fraux committed [14ed9b]

    Publish docs using Travis deploy

  • Guillaume Fraux committed [2b054b]

    Allow to use the system NetCDF library

  • Guillaume Fraux committed [ebf351]

    Update TNG build process

  • Guillaume Fraux committed [98f266]

    Revert change to molfiles concerning strdup

  • Guillaume Fraux committed [808631]

    More consistency in external dependencies

  • Guillaume Fraux committed [1f4114]

    More checks about dihedrals generation

  • Guillaume Fraux committed [e267b8]

    Fix the check-capi script

  • Guillaume Fraux committed [4d58e2]

    Release 0.7.1

  • Guillaume Fraux committed [38d034]

    Add more tests for the error conditions

  • Guillaume Fraux committed [0a76a8]

    Release the version 0.7.4

  • Guillaume Fraux committed [d2824b]

    Bring back catch 1.x

  • Guillaume Fraux committed [ccdacd]

    Fix PGI and intel compilation

  • Guillaume Fraux committed [4a94f2]

    Always set C++11 flags for compilers

  • Guillaume Fraux committed [0ad669]

    Allow failures with ICC and PGI

  • Guillaume Fraux committed [eedfc0]

    Use approx_eq in more places

  • Guillaume Fraux committed [cd41a5]

    Set linker language for all tests/examples

  • Guillaume Fraux committed [5cbcfd]

    Fix emscripten compilation

  • Guillaume Fraux committed [e64d47]

    Fix cross-compiled tests with mingw32

  • Guillaume Fraux committed [e0745f]

    Release version 0.8.0

  • Guillaume Fraux committed [c08ca3]

    Add an intel compiler builder

  • Luthaf Luthaf committed [cb808e]

    Remove .clang-format

  • Patricio German Barletta Patricio German Barletta committed [5aee6c]

    1st step in MODEL/ENDMDL support for PDB format. Added step_ variable support in the PDB format and added MODEL record as an IGNORED record.

  • Guillaume Fraux committed [33fb13]

    Remove static lib builders on Appveyor

  • Luthaf Luthaf committed [84412d]

    Changed max resSeq check and added same check when residue info is not available (#110)

  • Patricio German Barletta Patricio German Barletta committed [88e39a]

    Added PDB ATOM/HETATM reading test using new hemo.pdb data.

  • Guillaume Fraux committed [ba1173]

    Also normalize 1-letter atomic type

  • Patricio German Barletta Patricio German Barletta committed [2b872e]

    Fixed PDB format mistakeng ENDMDL\nEND records as an extra frame

  • Guillaume Fraux committed [8a5d54]

    Add a test for velocities reading in TNG format

  • Guillaume Fraux committed [e44389]

    Add a Property class as a tagged union

  • Luthaf Luthaf committed [fe7fb5]

    Enable x86_64 builders for MinGW

  • Luthaf Luthaf committed [04e23f]

    Use all cores when building on appveyor

  • Guillaume Fraux committed [56d732]

    Only run valgrind in one builder

  • Luthaf Luthaf committed [144e1b]

    Normalize atoms names when searching for elements

  • Luthaf Luthaf committed [4edad6]

    Throw out of bounds errors when working with atomic indexes

  • Guillaume Fraux committed [2316b2]

    Add impropers to the Topology

  • Luthaf Luthaf committed [5c9775]

    Do not automatically set CHFL_BUILD_TEST

  • Luthaf Luthaf committed [59601c]

    Update changelog

  • GitHub committed [128eeb]

    Add chfl_residue_atoms (#118)

  • GitHub committed [80a3b5]

    Merge pull request #92 from Luthaf/emscripten

  • GitHub committed [e56c57]

    Merge pull request #101 from Luthaf/dev

  • Patricio German Barletta Patricio German Barletta committed [eb3b43]

    PDB writing: changed element name indentation and default resName. Updated pdb.cpp and trajectory.cpp tests.

  • Luthaf Luthaf committed [a830c8]

    Switched residues_ type from std::unordered_map to std::map. (#120)

  • Guillaume Fraux committed [869a06]

    Handle weird files with multiple END/ENDMDL records

  • Guillaume Fraux committed [10cc42]

    Consistent functions ordering

  • Guillaume Fraux committed [7aa786]

    Make Residue::id an optional<uint64_t>

  • GitHub committed [b4cc40]

    Also remove the _t suffix in chfl_match_t (#112)

  • Patricio German Barletta Patricio German Barletta committed [bf8eb5]

    Added PDB ATOM/HETATM writing. Updated pdb.cpp test.

  • Luthaf Luthaf committed [c6f81e]

    Remove `Topology::isbond(i, j)` and familly

  • GitHub committed [ec450c]

    Merge pull request #98 from Luthaf/dev

  • Luthaf Luthaf committed [a3affa]

    Limit the number of cores used on Appveyor

  • Luthaf Luthaf committed [06be0d]

    Rename Topology::append to Topology::add_atom

  • GitHub committed [1185f1]

    Merge pull request #106 from pgbarletta/master

  • GitHub committed [aad84f]

    Merge pull request #117 from Luthaf/impropers

  • Guillaume Fraux committed [ccbd27]

    Add an Improper struct and normalization

  • Luthaf Luthaf committed [df6376]

    Trusty on travis comes with a modern cmake

  • Guillaume Fraux committed [a9f680]

    Export property getters and setters to the C API

  • Guillaume Fraux committed [87ec46]

    [doc] fix example file for chfl_property_get_kind

  • Guillaume Fraux committed [ba38df]

    Add documentation for properties

  • Guillaume Fraux committed [824088]

    Fix a few warnings

  • Luthaf Luthaf committed [edb022]

    Remove tests labels, there are not used

  • Guillaume Fraux committed [83ee6d]

    Simplify the select.c example

  • Luthaf Luthaf committed [f5f47b]

    Add C API chfl_frame_{distance,angle,dihedral}

  • Guillaume Fraux committed [8a679c]

    Export Property as CHFL_PROPERTY to the C API

  • Luthaf Luthaf committed [fd5bb6]

    Add chfl_cell_wrap function to the C API

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