Each time I compiled pytraj and cpptraj on ubuntu I have got your
problem, so I do it manually, like it's described here
Installation — pytraj 2.0.2.dev0 documentation (amber-md.github.io)
<
http://amber-md.github.io/pytraj/latest/installation.html#id11>
Thaugh it's very sensible !
I set path too, put your name path, as you can notice I put them in
amber22 :
export AMBERHOME=/home/.../amber22
export AMBERSOURCE=/home/.../amber22_src
export PATH=/home/.../amber22/bin:$PATH
export CPPTRAJHOME=/home/.../amber22/pytraj/cpptraj
export PYTRAJHOME=home/.../amber22/pytraj
git clone
https://github.com/Amber-MD/cpptraj
cd cpptraj
bash configure -shared -openmp gnu
# if you are AMBER user, you can add -amberlib
bash configure -shared -openmp -amberlib gnu
make libcpptraj -j4
# please check bash configure --full-help for other options.
# check:
https://github.com/Amber-MD/cpptraj too
export CPPTRAJHOME=`pwd`
cd /to/pytraj/root/folder
$cd cpptraj
$ git pull
$ make libcpptraj -j8
Hope it can help, that's only my way otherwise I can't make it working
Le 30/04/2022 à 03:50, David A Case a écrit :
> On Tue, Apr 26, 2022, James Kress wrote:
>>
>> I already have AMBER TOOLS 21 and AMBER 20. There is no source in the
>> CPPTRAJ subdirectory of AMBER TOOLS 21.
>
> It sounds like something bad has happened to your distribution, or
> maybe you
> are looking in the amber20 folder rather than in amber20_src. The builds
> must be done from the latter hierarchy.
>
> If this is not the problem, we would need more detailed information.
>
>> What is the best way to download and install CPPTRAJ v 6.4.5 without
>> damaging my current (working) installation of Amber Tools and Amber?
>
> You can always get the latest version of cpptraj here:
>
> https://github.com/Amber-MD/cpptraj
>
> This will build independently of your AmberTools folder.
>
> ...dac
>
>
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Received on Sat Apr 30 2022 - 02:00:02 PDT
