Install VOTCA on Ubuntu

[GoogleCodeExporter]

Hello everybody,

I am preparing for the ESPP/VOTCA course next week, tried to install VOTCA on 
Ubuntu 14.04 and got some problems.

1. According to the Wiki, there must be a package votca-csg, but apt-get cannot 
find it, although the repository universe is activated.

2. Then I tried the manual install, as it is written in the Wiki,
hg clone https://code.google.com/p/votca.tools/ tools
cd tools
cmake -DCMAKE_INSTALL_PREFIX=/opt/votca .
make
make install
hg clone https://code.google.com/p/votca.csg/ tools/csg
cd tools/csg
cmake -DCMAKE_INSTALL_PREFIX=/opt/votca/csg .
# cmake says that the package 'libvotca_tools' was not found, but appears to be 
ok.
make
# gives an error message, unhappy with gmx

[ 11%] Building CXX object 
src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtrajectoryreader.cc.o
In file included from 
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:21:0:
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.h:51:2: 
error: #error Unsupported GMX version
 #error Unsupported GMX version
  ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.h:94:2: 
error: #error Unsupported GMX version
 #error Unsupported GMX version
  ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:69:2: 
error: #error Unsupported GMX version
 #error Unsupported GMX version
  ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:126:2:
 error: #error Unsupported GMX version
 #error Unsupported GMX version
  ^
In file included from 
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:21:0:
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.h:97:9: 
error: ‘t_trxframe’ does not name a type
         t_trxframe _gmx_frame;
         ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc: In 
member function ‘virtual void votca::csg::GMXTrajectoryReader::Close()’:
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:35:15:
 error: ‘_gmx_status’ was not declared in this scope
     close_trx(_gmx_status);
               ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:35:26:
 error: ‘close_trx’ was not declared in this scope
     close_trx(_gmx_status);
                          ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc: In 
member function ‘virtual bool 
votca::csg::GMXTrajectoryReader::FirstFrame(votca::csg::Topology&)’:
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:75:23:
 error: ‘_gmx_frame’ was not declared in this scope
             m[i][j] = _gmx_frame.box[j][i];
                       ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:77:18:
 error: ‘_gmx_frame’ was not declared in this scope
     conf.setTime(_gmx_frame.time);
                  ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:88:41:
 error: ‘XX’ was not declared in this scope
         double r[3] = { _gmx_frame.x[i][XX],  _gmx_frame.x[i][YY], _gmx_frame.x[i][ZZ] };
                                         ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:88:63:
 error: ‘YY’ was not declared in this scope
         double r[3] = { _gmx_frame.x[i][XX],  _gmx_frame.x[i][YY], _gmx_frame.x[i][ZZ] };
                                                               ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:88:84:
 error: ‘ZZ’ was not declared in this scope
         double r[3] = { _gmx_frame.x[i][XX],  _gmx_frame.x[i][YY], _gmx_frame.x[i][ZZ] };
                                                                                    ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc: In 
member function ‘virtual bool 
votca::csg::GMXTrajectoryReader::NextFrame(votca::csg::Topology&)’:
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:132:23
: error: ‘_gmx_frame’ was not declared in this scope
             m[i][j] = _gmx_frame.box[j][i];
                       ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:133:18
: error: ‘_gmx_frame’ was not declared in this scope
     conf.setTime(_gmx_frame.time);
                  ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:140:41
: error: ‘XX’ was not declared in this scope
         double r[3] = { _gmx_frame.x[i][XX],  _gmx_frame.x[i][YY], _gmx_frame.x[i][ZZ] };
                                         ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:140:63
: error: ‘YY’ was not declared in this scope
         double r[3] = { _gmx_frame.x[i][XX],  _gmx_frame.x[i][YY], _gmx_frame.x[i][ZZ] };
                                                               ^
/home/***/Software/tools/csg/src/libcsg/modules/io/gmxtrajectoryreader.cc:140:84
: error: ‘ZZ’ was not declared in this scope
         double r[3] = { _gmx_frame.x[i][XX],  _gmx_frame.x[i][YY], _gmx_frame.x[i][ZZ] };
                                                                                    ^
make[2]: *** 
[src/libcsg/CMakeFiles/votca_csg.dir/modules/io/gmxtrajectoryreader.cc.o] Error 
1
make[1]: *** [src/libcsg/CMakeFiles/votca_csg.dir/all] Error 2
make: *** [all] Error 2

I would appreciate any helpful advice.

Best regards,
Dmitry

Original issue reported on code.google.com by dmitry.i...@gmail.com on 2 Oct 2014 at 6:00

[GoogleCodeExporter]

1.) votca is only available for utopic (14.10) on 
<http://packages.ubuntu.com/utopic/votca-csg>.
2.) Please try the 
<https://code.google.com/p/votca/wiki/Installing#From_Source> using build.sh 
before the *manual* install. And you might want install the development version 
(--dev). Which gromacs version have you installed? Can you post cmake's output 
about the gromacs detection?

Original comment by christop...@gmail.com on 3 Oct 2014 at 12:21

• Added labels: Component-Build, Priority-Low
• Removed labels: Priority-Medium

[GoogleCodeExporter]

Hi Christoph,

thanks!
1. I hoped, there would be just a package.
2. Since I am not experienced with installations on Linux, I did not trust in 
my installations of dependencies, therefore I tried the *manual* way (shorter 
way, less possibilities to do something wrong). There were no message about 
gromacs, there is no gromacs on the system, just espresso++.

Now, installing *from source* (2.) worked, there were no errors, I hope, this 
is a sign that everything works. Thank you!

Best regards,
Dmitry

Original comment by dmitry.i...@gmail.com on 3 Oct 2014 at 7:18

[GoogleCodeExporter]

Original comment by christop...@gmail.com on 6 Oct 2014 at 10:14

• Changed state: Fixed