VOTCA Installation on MacOS

[anirbanbl...@gmail.com]

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

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

[Christoph Junghans]

On Fri, Aug 12, 2022 at 07:14 anirbanbl...@gmail.com <anirbanbl...@gmail.com> 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

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Christoph Junghans
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[Anirban Mondal]

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.

Thank you again,

Anirban

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[Christoph Junghans]

On Mon, Aug 15, 2022, 07:35 Anirban Mondal <anirbanbl...@gmail.com> 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

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[Anirban Mondal]

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.

I would appreciate it if you could provide some help in this regard.

Thank you.

Anirban

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[Christoph Junghans]

On Mon, Aug 15, 2022, 22:52 Anirban Mondal <anirbanbl...@gmail.com> 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

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[Anirban Mondal]

Thanks, Christoph. I'll wait for their response.

Best,

Anirban

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