On Mon, Aug 15, 2022, 22:52 Anirban Mondal <[email protected]> wrote:
> Dear Christoph, > > I am more interested in using the CTP package which is not available on > GitHub. That is what I can understand from its description. > Yes, that is correct, but some of the CTP functionality is available in XTP on GitHub as well, but I am not the expert on that. I would appreciate it if you could provide some help in this regard. > You will need to work with the other Christoph or Denis on that. Christoph > Thank you. > Anirban > > On Mon, Aug 15, 2022 at 8:49 PM Christoph Junghans <[email protected]> > wrote: > >> >> >> On Mon, Aug 15, 2022, 07:35 Anirban Mondal <[email protected]> >> wrote: >> >>> Dear Christoph, >>> >>> Many thanks for the response. I could somehow bypass the cmath error. >>> Unfortunately, I am getting stuck at the very next step of the compilation. >>> I am using the following options to compile the code. >>> >>> prefix=/home/amondal/Programs/votca >>> version=master >>> git clone -b ${version} https://gitlab.mpcdf.mpg.de/votca/votca.git >>> cmake -B builddir -S votca -DCMAKE_INSTALL_PREFIX=${prefix} >>> -DEIGEN3_INCLUDE_DIR=/home/amondal/Programs/eigen3 -DBUILD_XTP=OFF >>> -DFFTW3_INCLUDE_DIR=/home/amondal/Programs/fftw-3.3.10/include >>> -DFFTW3_LIBRARY=/home/amondal/Programs/fftw-3.3.10/lib/libfftw3.so >>> -DEXPAT_INCLUDE_DIR=/home/amondal/Programs/expat-2.2.7/include >>> -DEXPAT_LIBRARY=/home/amondal/Programs/expat-2.2.7/lib >>> -DSQLITE3_INCLUDE_DIR=/home/amondal/Programs/sqlite/include >>> -DSQLITE3_LIBRARY=/home/amondal/Programs/sqlite/lib >>> -DGROMACS_INCLUDE_DIR=/home/amondal/Programs/gromacs/include >>> -DGROMACS_LIBRARY=/home/amondal/Programs/gromacs/lib64/libgromacs.so >>> >>> The error I am getting is the following: >>> >>> -- Checking for module 'libgromacs_d' >>> -- No package 'libgromacs_d' found >>> -- Checking for module 'libgromacs' >>> -- No package 'libgromacs' found >>> CMake Error at csg/CMakeModules/FindGROMACS.cmake:52 (message): >>> Could not find a suitable gromacs library. gmx_version is not defined >>> in >>> the gromacs library, that is very very strange, take a look at the >>> error >>> message in /home/amondal/Programs/builddir/CMakeFiles/CMakeError.log to >>> find out what was going wrong. This most likely means that your gromacs >>> version is too old, we need at least gromacs 2016! >>> Call Stack (most recent call first): >>> csg/CMakeLists.txt:85 (find_package) >>> >>> I have manually checked the "libgromacs.so" and it is present in that >>> directory which is unfortunately not seen by cmake. >>> >>> I would appreciate it if you can provide some ideas. >>> >> We have reworked the GROMACS detection in the last version of VOTCA (on >> GitHub), but >> I cannot help much with the mpcdf version. >> >> I will leave it to the other Christoph to respond. >> >> Christoph >> >> Thank you again, >>> Anirban >>> >>> On Fri, Aug 12, 2022 at 6:58 PM Christoph Junghans <[email protected]> >>> wrote: >>> >>>> >>>> >>>> On Fri, Aug 12, 2022 at 07:14 [email protected] < >>>> [email protected]> wrote: >>>> >>>>> Dear Developers, >>>>> >>>>> I am trying to install VOTCA on Mac OS Monterey V.12.5. I have all the >>>>> dependencies installed as per my understanding. Unfortunately, I get the >>>>> following error message early in building the code. >>>>> >>>>> -- Looking for C++ include cmath - not found >>>>> CMake Error at tools/CMakeLists.txt:127 (message): >>>>> Could not find needed header - cmath >>>>> >>>> If there is no cmath header you won’t be able to build VOTCA. I think >>>> Xcode has some C++ development environment that you need to install as >>>> well. >>>> >>>> Otherwise if you just want to use VOTCA with modifying the code, >>>> install docker for Mac and run the container: >>>> $ docker run -it votca/votca /bin/bash >>>> >>>> Christoph >>>> >>>> >>>>> For your reference, I am using GCC/C++ compilers (via Xcode). Below >>>>> are the options I am using. >>>>> >>>>> cmake -DBUILD_CSGAPPS=ON -DBUILD_CTP=ON -DBUILD_XTP=OFF >>>>> -DCMAKE_INSTALL_PREFIX=${prefix} -DBUILD_CTP_MANUAL=ON .. >>>>> >>>>> Please advise. >>>>> Thank you. >>>>> Anirban >>>>> >>>>> -- >>>>> 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/e812a7d1-af2e-468d-9487-457ed96bc617n%40googlegroups.com >>>>> <https://groups.google.com/d/msgid/votca/e812a7d1-af2e-468d-9487-457ed96bc617n%40googlegroups.com?utm_medium=email&utm_source=footer> >>>>> . >>>>> >>>> -- >>>> 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/CAHG27e6-PgdGBz97g%2BOooR7NfrA5T8tXq%2BitE8aJb4WBAujWow%40mail.gmail.com >>>> <https://groups.google.com/d/msgid/votca/CAHG27e6-PgdGBz97g%2BOooR7NfrA5T8tXq%2BitE8aJb4WBAujWow%40mail.gmail.com?utm_medium=email&utm_source=footer> >>>> . >>>> >>> -- >>> 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/CAOtV4o62Lf%2BSUkU6Tj3W-OyG-fXe7sAh7ezpaRPTzq4vXDTvBQ%40mail.gmail.com >>> <https://groups.google.com/d/msgid/votca/CAOtV4o62Lf%2BSUkU6Tj3W-OyG-fXe7sAh7ezpaRPTzq4vXDTvBQ%40mail.gmail.com?utm_medium=email&utm_source=footer> >>> . >>> >> -- >> 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/CAHG27e6krXeAQkK%3DdT4Srg4zLuP33YhfWEQ1w3knJod10uqkmw%40mail.gmail.com >> <https://groups.google.com/d/msgid/votca/CAHG27e6krXeAQkK%3DdT4Srg4zLuP33YhfWEQ1w3knJod10uqkmw%40mail.gmail.com?utm_medium=email&utm_source=footer> >> . >> > -- > 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/CAOtV4o42_eJd_r1oBGme6M2_8haxT5jRHaO-Eha3QAWRmL-S7Q%40mail.gmail.com > <https://groups.google.com/d/msgid/votca/CAOtV4o42_eJd_r1oBGme6M2_8haxT5jRHaO-Eha3QAWRmL-S7Q%40mail.gmail.com?utm_medium=email&utm_source=footer> > . > -- 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. 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