HI, a) how exactly did you get the latest version of votca?
b) how did you install it? Can you post the cmake logs? c) what happens if you run csg_match -h ? Cheers Jens Am So., 12. Apr. 2020 um 08:51 Uhr schrieb 谢信锐 <[email protected]>: > Hi, > > > I have installed the latest version of vocta, > > > the occurrence of error: > > I have installed VOTCA toolkit including both csg and xtp. When I run the > xtp_map in the presence of file position of > votca/xtp-tutorials/GROMACS/Methane, there is a error! > > > xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f > state.hdf5 > > xtp_map: command not found > > what I did: > > I have sourced the VOTCARC.bash; > > xtp_map is in bin/ folder of the installation. > > > How to address this problem? > > Thank you! > > > > > -----Original Messages----- > *From:*"Christoph Junghans" <[email protected]> > *Sent Time:*2020-04-11 20:55:49 (Saturday) > *To:* "谢信锐" <[email protected]> > *Cc:* "Jens Wehner" <[email protected]>, "Baumeier, B." < > [email protected]> > *Subject:* Re: Re: Re: Errors > > > > On Sat, Apr 11, 2020, 06:47 谢信锐 <[email protected]> wrote: > >> >> Dear Christoph, >> >> >> I have sourced the VOTCARC.bash, but the same problem still occurred! >> > Maybe Jens or Bjorn know, both are cc'ed. Please use reply-all from now > on. > > Is there an xtp_map in bin/ folder of the installation? What version of > VOTCA are you using? > > Also could you please post these kind of question on the mailing list, > [email protected], so that others can learn of from it? > > Christoph > >> >> >> >> -----Original Messages----- >> *From:*"Christoph Junghans" <[email protected]> >> *Sent Time:*2020-04-11 20:13:52 (Saturday) >> *To:* "谢信锐" <[email protected]> >> *Cc:* "Baumeier, B." <[email protected]> >> *Subject:* Re: Re: Errors >> >> >> >> On Sat, Apr 11, 2020, 05:58 谢信锐 <[email protected]> wrote: >> >>> Hi, >>> >>> >>> Thank you very much! >>> >>> >>> I have installed VOTCA toolkit including both csg and xtp. When I run >>> the xtp_map in the presence of file position of >>> votca/xtp-tutorials/GROMACS/Methane, there is a error! >>> >>> >>> xtp_map -t MD_FILES/topol.tpr -c MD_FILES/conf.gro -s system.xml -f >>> state.hdf5 >>> >>> xtp_map: command not found >>> >> Have you sourced VOTCARC? >> >> Christoph >> >>> >>> I could not figure out what happened, and maybe I shall add some >>> definitive command to allow that process? >>> >>> >>> Sincerely! >>> >>> >>> >>> >>> >>> -----Original Messages----- >>> *From:*"Christoph Junghans" <[email protected]> >>> *Sent Time:*2020-04-08 20:36:24 (Wednesday) >>> *To:* "谢信锐" <[email protected]> >>> *Cc:* [email protected] >>> *Subject:* Re: Errors >>> >>> >>> >>> On Wed, Apr 8, 2020 at 02:06 谢信锐 <[email protected]> wrote: >>> >>>> Hi, >>>> >>>> I have addressed some of errors, but not for CLANG_FORMAT (required >>>> version >= 7.0.1) >>>> >>>> -- The following OPTIONAL packages have not been found: >>>> >>> As it says here it is optional, so ignore that and go ahead. >>> >>> Christoph >>> >>>> >>>> >>>> * CLANG_FORMAT (required version >= 7.0.1) >>>> >>>> -- Configuring done >>>> -- Generating done >>>> -- Build files have been written to: /home/xxr/votca-xtp/votca/build >>>> >>>> Shall this missing affect next process of installation? >>>> >>>> >>>> Sincerely! >>>> >>>> >>>> Xie Xinrui >>>> >>>> Department of Chemistry >>>> >>>> Zhejiang University >>>> >>>> >>>> -----Original Messages----- >>>> *From:*"谢信锐" <[email protected]> >>>> *Sent Time:*2020-04-08 13:51:31 (Wednesday) >>>> *To:* [email protected] >>>> *Cc:* >>>> *Subject:* Errors >>>> >>>> >>>> >>>> Hi, >>>> >>>> >>>> When I installed the CTP of VOTCA, some errors occurred after inputting >>>> >>>> cmake -DBUILD_CTP=ON -DCMAKE_INSTALL_PREFIX=${prefix} .. >>>> >>>> >>>> The details of errors is shown as follows: >>>> >>>> Boost version: 1.65.1 >>>> -- Found the following Boost libraries: >>>> -- program_options >>>> -- filesystem >>>> -- system >>>> -- Could NOT find MKL (missing: MKL_INCLUDE_DIR MKL_Core_LINK_LIBRARY) >>>> -- Found Eigen3: /usr/lib/cmake/eigen3 >>>> -- Checking for module 'sqlite3' >>>> -- No package 'sqlite3' found >>>> CMake Error at >>>> /usr/share/cmake-3.10/Modules/FindPackageHandleStandardArgs.cmake:137 >>>> (message): >>>> Could NOT find SQLITE3 (missing: SQLITE3_LIBRARY SQLITE3_INCLUDE_DIR) >>>> Call Stack (most recent call first): >>>> /usr/share/cmake-3.10/Modules/FindPackageHandleStandardArgs.cmake:378 >>>> (_FPHSA_FAILURE_MESSAGE) >>>> tools/CMakeModules/FindSQLITE3.cmake:31 >>>> (find_package_handle_standard_args) >>>> CMakeLists.txt:78 (_find_package) >>>> tools/src/libtools/CMakeLists.txt:12 (find_package) >>>> >>>> >>>> -- Configuring incomplete, errors occurred! >>>> >>>> >>>> I'm not familiar with error handling, and guess that some supporting >>>> programs are missing? >>>> >>>> >>>> Sincerely! >>>> >>>> >>>> >>>> >>>> -- >>> Christoph Junghans >>> Web: http://www.compphys.de >>> >>> -- You received this message because you are subscribed to the Google Groups "votca" group. 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