Christoph Junghans

Looking at https://github.com/shirtsgroup/InterMol, it seems like a good place to add support to h5md and xmltogology.

[csg] gmxtopology reader only create one residue with gmx-2016

2

Using a tpr file from gromacs-2016 and running in the `propane/atomistic` folder of csg-tutorials: ``` $ ~/votca/src/csg/src/tools/csg_map --no-map --top topol.tpr --trj conf.gro --out conf2.gro ``` The residue number differs in...

Replacement for https://github.com/votca/tools/pull/219

[tools] memory_test_crosscorrelate fails with mkl

7

see https://github.com/votca/tools/pull/267#issuecomment-652511483 for details

Explore to use `hendrikmuhs/ccache-action` instead of `github/cache`.

Details here: https://pavel.raiskup.cz/blog/copr-ci-and-custom-source-method.html to be used with this spec: https://github.com/votca/fedora-copr/blob/master/votca.spec

From https://koji.fedoraproject.org/koji/taskinfo?taskID=116564559: ``` [100%] Built target cpptranslate /usr/bin/ld: /tmp/ccFSEXxx.ltrans18.ltrans.o: in function `LCompilers::LFortran::custom_interpreter::execute_request_impl(int, std::__cxx11::basic_string const&, bool, bool, nlohmann::json_abi_v3_11_3::basic_json, bool)': /builddir/build/BUILD/lfortran-0.35.0/src/lfortran/fortran_kernel.cpp:370:(.text+0x13fd3): undefined reference to `xeus::xinterpreter::publish_execution_result(int, nlohmann::json_abi_v3_11_3::basic_json, nlohmann::json_abi_v3_11_3::basic_json)' /usr/bin/ld: /builddir/build/BUILD/lfortran-0.35.0/src/lfortran/fortran_kernel.cpp:376:(.text+0x14375): undefined reference to...

``` [ 2%] Building CXX object lib/bytesflops/CMakeFiles/bytesflops.dir/bytesflops.cpp.o In file included from /home/christoph/computing/Byfl/lib/bytesflops/bytesflops.cpp:9: /home/christoph/computing/Byfl/lib/bytesflops/bytesflops.h:29:10: fatal error: llvm/Transforms/IPO/PassManagerBuilder.h: No such file or directory 29 | #include "llvm/Transforms/IPO/PassManagerBuilder.h" | ^~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~~ compilation terminated. gmake[2]:...

cannot convert 'state_t*** {aka float***}' to 'double***' in assignment ( gentrimatrix_p(knum, jnum, inum, elsize, __FILE__, __LINE_ 2956 _) )

1

Spack CI found: ``` /tmp/spack-stage/ci/clamr-master-gpvlo4l5oyt7p3hnhphclvkd5g4aq4wd/spack-src/genmalloc/genmalloc.h:72:70: error: cannot convert 'state_t*** {aka float***}' to 'double***' in assignment ( gentrimatrix_p(knum, jnum, inum, elsize, __FILE__, __LINE__) ) ``` Details see here: https://travis-ci.org/proxyapps/proxy-ci/jobs/580050392 We only...

The last release is from 2014, please tag a new one.