On Mon, Feb 21, 2022 at 10:00 AM Satyen Dhamankar <[email protected]> wrote: > > Thanks for your advice Christoph. Things have checked out. I ended up using > the Docker container, and things seem to be going smoothly for now.
The spack update (https://github.com/spack/spack/pull/29056) just to merged, so you should now also be able to do: $ spack install votca~xtp to build votca with xtp, i.e. only the coarse-graining parts. Cheers, Christoph > > On Friday, February 18, 2022 at 12:05:06 PM UTC-5 Christoph Junghans wrote: >> >> On Fri, Feb 18, 2022 at 09:25 Satyen Dhamankar <[email protected]> wrote: >>> >>> Hi Christoph, thank you for your response! >>> >>> Unfortunately, it seems like there seems to be an issue with the spack >>> installation itself. This is the error message I am seeing: (goto >>> "========" to see error message) >>> >>> ==> Installing votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh >>> ==> No binary for votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh found: >>> installing from source >>> ==> Fetching >>> https://mirror.spack.io/_source-cache/archive/79/7991137098ff4511f4ca2c6f1b6c45f53d92d9f84e5c0d0e32fbc31768f73a83.tar.gz >>> ==> No patches needed for votca >>> ==> votca: Executing phase: 'cmake' >>> ==> votca: Executing phase: 'build' >>> ==> Error: ProcessError: Command exited with status 2: >>> 'make' '-j16' >>> 4 errors found in build log: >>> >>> ============== ERROR MESSAGE STARTS HERE ======================= >>> >>> 1414 cd >>> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/src/libxtp >>> && /scratch/gpfs/satyend/ >>> >>> VOTCA_spack/spack/lib/spack/env/gcc/g++ -DBOOST_ATOMIC_DYN_LINK >>> -DBOOST_ATOMIC_NO_LIB -DBOOST_CHRONO_DYN_LINK -DBOOST_CHRONO_NO_LIB >>> -DBOOST_FILE >>> >>> SYSTEM_DYN_LINK -DBOOST_FILESYSTEM_NO_LIB -DBOOST_PROGRAM_OPTIONS_DYN_LINK >>> -DBOOST_PROGRAM_OPTIONS_NO_LIB -DBOOST_SYSTEM_DYN_LINK -DBOOST_SYSTEM >>> >>> _NO_LIB -DBOOST_TIMER_DYN_LINK -DBOOST_TIMER_NO_LIB -Dvotca_xtp_EXPORTS >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspq >>> >>> kfaobeh7oh/spack-build-haft7z2/xtp/src/libxtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/s >>> >>> rc/libxtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/include >>> -I/scratch/gpfs/satyend/VOTCA >>> >>> _spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/hdf5-1.12.1-earimxvbjgbi2afm4ibrzfxxnid3ftcp/include >>> -I/tmp/satyend/spack-stage/spac >>> >>> k-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/include >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4a >>> >>> rx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/include/votca/xtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh >>> >>> 7oh/spack-src/csg/include >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/tools/include >>> -I/tmp/saty >>> >>> end/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/tools/include >>> -I/tmp/satyend/spack-stage/spack-stage >>> >>> -votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/tools/include/votca/tools >>> -isystem /scratch/gpfs/satyend/VOTCA_spack/spack/opt/ >>> >>> spack/linux-rhel8-skylake_avx512/gcc-8.5.0/boost-1.78.0-kpxditm3jxzcfmjnrukp3sclgydpkbn7/include >>> -isystem /scratch/gpfs/satyend/VOTCA_spack/spac >>> >>> k/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/eigen-3.4.0-6rde23r6gr2p3zvfz2xb4zdgdmkuzbi2/include/eigen3 >>> -isystem /scratch/gpfs/satyend/VOTC >>> >>> A_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/fftw-3.3.10-exhupro2fbjcelooay6xpafglbashmmy/include >>> -isystem /scratch/gpfs/satyend >>> >>> /VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libxc-5.1.7-fpxeg3vxgdtecmc2c72shnssrewzonuu/include >>> -isystem /scratch/gpfs/sa >>> >>> tyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libint-2.6.0-tlcj2fdmzqzisgjqc6dhdlb64aqwy6oh/include >>> -isystem /scratch/g >>> >>> pfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libecpint-1.0.5-avvfllm7bictbjttssrqyydxdwlfdmw4/include/libecpint >>> >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libecpint-1.0.5-avvfllm7bictbjttssrqyydxdwlfdmw4 >>> >>> /include -Wall -Wextra -Wpedantic -Wshadow -Wconversion -march=native -O2 >>> -g -DNDEBUG -fPIC -fopenmp -std=c++17 -MD -MT xtp/src/libxtp/CMakeFile >>> >>> s/votca_xtp.dir/trustregion.cc.o -MF >>> CMakeFiles/votca_xtp.dir/trustregion.cc.o.d -o >>> CMakeFiles/votca_xtp.dir/trustregion.cc.o -c /tmp/satyend/sp >>> >>> ack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/src/libxtp/trustregion.cc >>> >>> 1415 [ 93%] Building CXX object >>> xtp/src/libxtp/CMakeFiles/votca_xtp.dir/version.cc.o >>> >>> 1416 cd >>> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/src/libxtp >>> && /scratch/gpfs/satyend/ >>> >>> VOTCA_spack/spack/lib/spack/env/gcc/g++ -DBOOST_ATOMIC_DYN_LINK >>> -DBOOST_ATOMIC_NO_LIB -DBOOST_CHRONO_DYN_LINK -DBOOST_CHRONO_NO_LIB >>> -DBOOST_FILE >>> >>> SYSTEM_DYN_LINK -DBOOST_FILESYSTEM_NO_LIB -DBOOST_PROGRAM_OPTIONS_DYN_LINK >>> -DBOOST_PROGRAM_OPTIONS_NO_LIB -DBOOST_SYSTEM_DYN_LINK -DBOOST_SYSTEM >>> >>> _NO_LIB -DBOOST_TIMER_DYN_LINK -DBOOST_TIMER_NO_LIB -Dvotca_xtp_EXPORTS >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspq >>> >>> kfaobeh7oh/spack-build-haft7z2/xtp/src/libxtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/s >>> >>> rc/libxtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/include >>> -I/scratch/gpfs/satyend/VOTCA >>> >>> _spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/hdf5-1.12.1-earimxvbjgbi2afm4ibrzfxxnid3ftcp/include >>> -I/tmp/satyend/spack-stage/spac >>> >>> k-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/include >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4a >>> >>> rx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/include/votca/xtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh >>> >>> 7oh/spack-src/csg/include >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/tools/include >>> -I/tmp/saty >>> >>> end/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/tools/include >>> -I/tmp/satyend/spack-stage/spack-stage >>> >>> -votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/tools/include/votca/tools >>> -isystem /scratch/gpfs/satyend/VOTCA_spack/spack/opt/ >>> >>> spack/linux-rhel8-skylake_avx512/gcc-8.5.0/boost-1.78.0-kpxditm3jxzcfmjnrukp3sclgydpkbn7/include >>> -isystem /scratch/gpfs/satyend/VOTCA_spack/spac >>> >>> k/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/eigen-3.4.0-6rde23r6gr2p3zvfz2xb4zdgdmkuzbi2/include/eigen3 >>> -isystem /scratch/gpfs/satyend/VOTC >>> >>> A_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/fftw-3.3.10-exhupro2fbjcelooay6xpafglbashmmy/include >>> -isystem /scratch/gpfs/satyend >>> >>> /VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libxc-5.1.7-fpxeg3vxgdtecmc2c72shnssrewzonuu/include >>> -isystem /scratch/gpfs/sa >>> >>> tyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libint-2.6.0-tlcj2fdmzqzisgjqc6dhdlb64aqwy6oh/include >>> -isystem /scratch/g >>> >>> pfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libecpint-1.0.5-avvfllm7bictbjttssrqyydxdwlfdmw4/include/libecpint >>> >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libecpint-1.0.5-avvfllm7bictbjttssrqyydxdwlfdmw4 >>> >>> /include -Wall -Wextra -Wpedantic -Wshadow -Wconversion -march=native -O2 >>> -g -DNDEBUG -fPIC -fopenmp -std=c++17 -MD -MT xtp/src/libxtp/CMakeFile >>> >>> s/votca_xtp.dir/version.cc.o -MF CMakeFiles/votca_xtp.dir/version.cc.o.d -o >>> CMakeFiles/votca_xtp.dir/version.cc.o -c /tmp/satyend/spack-stage/sp >>> >>> ack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/src/libxtp/version.cc >>> >>> 1417 [ 94%] Building CXX object >>> xtp/src/libxtp/CMakeFiles/votca_xtp.dir/xtpapplication.cc.o >>> >>> 1418 cd >>> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/src/libxtp >>> && /scratch/gpfs/satyend/ >>> >>> VOTCA_spack/spack/lib/spack/env/gcc/g++ -DBOOST_ATOMIC_DYN_LINK >>> -DBOOST_ATOMIC_NO_LIB -DBOOST_CHRONO_DYN_LINK -DBOOST_CHRONO_NO_LIB >>> -DBOOST_FILE >>> >>> SYSTEM_DYN_LINK -DBOOST_FILESYSTEM_NO_LIB -DBOOST_PROGRAM_OPTIONS_DYN_LINK >>> -DBOOST_PROGRAM_OPTIONS_NO_LIB -DBOOST_SYSTEM_DYN_LINK -DBOOST_SYSTEM >>> >>> _NO_LIB -DBOOST_TIMER_DYN_LINK -DBOOST_TIMER_NO_LIB -Dvotca_xtp_EXPORTS >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspq >>> >>> kfaobeh7oh/spack-build-haft7z2/xtp/src/libxtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/s >>> >>> rc/libxtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/include >>> -I/scratch/gpfs/satyend/VOTCA >>> >>> _spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/hdf5-1.12.1-earimxvbjgbi2afm4ibrzfxxnid3ftcp/include >>> -I/tmp/satyend/spack-stage/spac >>> >>> k-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/include >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4a >>> >>> rx2itjszbspqkfaobeh7oh/spack-build-haft7z2/xtp/include/votca/xtp >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh >>> >>> 7oh/spack-src/csg/include >>> -I/tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/tools/include >>> -I/tmp/saty >>> >>> end/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/tools/include >>> -I/tmp/satyend/spack-stage/spack-stage >>> >>> -votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2/tools/include/votca/tools >>> -isystem /scratch/gpfs/satyend/VOTCA_spack/spack/opt/ >>> >>> spack/linux-rhel8-skylake_avx512/gcc-8.5.0/boost-1.78.0-kpxditm3jxzcfmjnrukp3sclgydpkbn7/include >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/eigen-3.4.0-6rde23r6gr2p3zvfz2xb4zdgdmkuzbi2/include/eigen3 >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/fftw-3.3.10-exhupro2fbjcelooay6xpafglbashmmy/include >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libxc-5.1.7-fpxeg3vxgdtecmc2c72shnssrewzonuu/include >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libint-2.6.0-tlcj2fdmzqzisgjqc6dhdlb64aqwy6oh/include >>> -isystem >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libecpint-1.0.5-avvfllm7bictbjttssrqyydxdwlfdmw4/include/libecpint-isystem >>> >>> /scratch/gpfs/satyend/VOTCA_spack/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/libecpint-1.0.5-avvfllm7bictbjttssrqyydxdwlfdmw4 >>> /include -Wall -Wextra -Wpedantic -Wshadow -Wconversion -march=native -O2 >>> -g -DNDEBUG -fPIC -fopenmp -std=c++17 -MD -MT >>> xtp/src/libxtp/CMakeFiles/votca_xtp.dir/xtpapplication.cc.o -MF >>> CMakeFiles/votca_xtp.dir/xtpapplication.cc.o.d -o >>> CMakeFiles/votca_xtp.dir/xtpapplication.cc.o -c /tmp/s >>> atyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/src/libxtp/xtpapplication.cc >>> 1419 >>> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/src/libxtp/tools/gpu_benchmark.cc: >>> In function 'std::pair<double, double> votca::xtp::CalcStatistics(const >>> std::vector<double>&)': >>> >> 1420 >>> >> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/src/libxtp/tools/gpu_benchmark.cc:45:22: >>> >> error: ' >>> reduce' is not a member of 'std' >>> 1421 double mean = std::reduce(v.begin(), v.end()) / ((double)v.size()); >>> 1422 ^~~~~~ >>> 1423 >>> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-src/xtp/src/libxtp/tools/gpu_benchmark.cc:45:22: >>> note: suggested alternative: 'replace' >>> 1424 double mean = std::reduce(v.begin(), v.end()) / ((double)v.size()); >>> 1425 ^~~~~~ >>> 1426 replace >>> >> 1427 make[2]: *** >>> >> [xtp/src/libxtp/CMakeFiles/votca_xtp.dir/build.make:1843: >>> >> xtp/src/libxtp/CMakeFiles/votca_xtp.dir/tools/gpu_benchmark.cc.o] Error 1 >>> 1428 make[2]: *** Waiting for unfinished jobs.... >>> 1429 make[2]: Leaving directory >>> '/tmp/satyend/spack-stage/spack-stage-votca-2022haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2' >>> >> 1430 make[1]: *** [CMakeFiles/Makefile2:3179: >>> >> xtp/src/libxtp/CMakeFiles/votca_xtp.dir/all] Error 2 >>> 1431 make[1]: Leaving directory >>> '/tmp/satyend/spack-stage/spack-stage-votca-2022haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-haft7z2' >>> >> 1432 make: *** [Makefile:139: all] Error 2 >>> See build log for details: >>> /tmp/satyend/spack-stage/spack-stage-votca-2022-haft7z2c4arx2itjszbspqkfaobeh7oh/spack-build-out.txt >>> >>> ============================================== >>> >>> What is the nature of this error message? How do I resolve this? >> >> >> I think your compiler is just too old, so if you a new one try that. >> >> I will try to add an xtp variant to spack, so you can compiler less. >> >> Christoph >>> >>> >>> On Thursday, February 17, 2022 at 8:36:24 PM UTC-5 Christoph Junghans wrote: >>>> >>>> On Thu, Feb 17, 2022 at 5:49 PM Satyen Dhamankar <[email protected]> wrote: >>>> > >>>> > Hello, >>>> > >>>> > I am getting VOTCA on a new system, and I am using Spack to obtain all >>>> > the dependencies. This is done with: >>>> > git clone https://github.com/spack/spack.git spack >>>> > source spack/share/spack/setup-env.sh >>>> > spack install votca-csg@stable >>>> After the latest release please use "spack install votca" instead. >>>> >>>> The other votca-* package are marked deprecated in spack now, I really >>>> need to update the documentation, see: >>>> https://github.com/votca/votca/pull/972 >>>> >>>> > >>>> > However, I do not see the tutorials being pulled from the repo when I do >>>> > the above. >>>> > >>>> > I have the following questions: >>>> > 1. How do I pull the csg-tutorials directory and run the tutorials to >>>> > check if VOTCA is running accurately? >>>> When you build the "votca" package csg-tutorials will be installed as well. >>>> You can test your install by using "spack install --test root votca" >>>> during the build. >>>> >>>> > 2. Once I have the tutorials, I assume I have to make sure I can run the >>>> > commands from terminal. What is the directory that must be added to path? >>>> > I see that >>>> > >>>> > VOTCA/spack/opt/spack/linux-rhel8-skylake_avx512/gcc-8.5.0/votca-csg-stable-bwf5m4a72i7zn7rnbttdnbsqgs7aq62j/bin >>>> > >>>> > is the location where all of the votca executables are: csg_boltzmann, >>>> > csg_inverse, csg_fmatch, etc. >>>> > >>>> > Is this the only location I add to path? Or are there other things I >>>> > must add to path to run VOTCA correctly? >>>> Yeah you could add that to your path or just use "spack load votca" >>>> >>>> Christoph >>>> > >>>> > -- >>>> > Join us on Slack: https://join.slack.com/t/votca/signup >>>> > --- >>>> > You received this message because you are subscribed to the Google >>>> > Groups "votca" group. >>>> >>>> > To unsubscribe from this group and stop receiving emails from it, send >>>> > an email to [email protected]. >>>> > To view this discussion on the web visit >>>> > https://groups.google.com/d/msgid/votca/137b542f-d0a3-419b-b328-55a46e668e82n%40googlegroups.com. >>>> >>>> >>>> >>>> -- >>>> Christoph Junghans >>>> Web: http://www.compphys.de >>> >>> -- >>> Join us on Slack: https://join.slack.com/t/votca/signup >>> --- >>> You received this message because you are subscribed to the Google Groups >>> "votca" group. >>> To unsubscribe from this group and stop receiving emails from it, send an >>> email to [email protected]. >>> >>> To view this discussion on the web visit >>> https://groups.google.com/d/msgid/votca/5d9a31f1-ad65-4fbe-a80c-0d0432867a42n%40googlegroups.com. >> >> -- >> Christoph Junghans >> Web: http://www.compphys.de > > -- > Join us on Slack: https://join.slack.com/t/votca/signup > --- > You received this message because you are subscribed to the Google Groups > "votca" group. > To unsubscribe from this group and stop receiving emails from it, send an > email to [email protected]. > To view this discussion on the web visit > https://groups.google.com/d/msgid/votca/9fda9345-8f33-45d7-9213-44bbde1a87ebn%40googlegroups.com. -- Christoph Junghans Web: http://www.compphys.de -- Join us on Slack: https://join.slack.com/t/votca/signup --- You received this message because you are subscribed to the Google Groups "votca" group. To unsubscribe from this group and stop receiving emails from it, send an email to [email protected]. To view this discussion on the web visit https://groups.google.com/d/msgid/votca/CAHG27e4rAYwzQ7HE7qfgLw6vFMUjoKO_2fvDjdZG%2BVOUmkf%2B5w%40mail.gmail.com.
