configure in libint-v2.6.0-cp2k-lmax-6

[hfp]

configure in libint-v2.6.0-cp2k-lmax-6

[phu0ngng]

Hi,

I encountered the same problem.
You could simply remove these lines in the libint configure script:

  --with-cc-optflags="${CFLAGS}" \
  --with-libderiv-max-am1=5 \
  --with-libint-max-am=6 \
  --disable-libtool \

Since '--with-libderiv-max-am1, --with-libint-max-am' options are already omitted in libint2, it should be fine to remove those.

rgds,
Phuong

[houzf]

Hi, Phuong

Thank you very much!
I acutually omitted those warning messages and successfuly compiled the libint2. However, I can't obtain the libderiv.a, which will be needed for compiling CP2K.

rgds,
Hou

[phu0ngng]

Hi,

If you are using libint2, it does not require to link to the libderiv.a. Check the 2g. LIBINT session. In other words, linking to only libint2.a is fine.

I guess the reason behind is all essential functions in the libderiv were integrated into the libint2 already.

rgds,
Phuong

[houzf]

Hi, Phuong,

Thank you very much for your comments. I will check the user-guide of compiling CP2K again.

Regards
Hou

[hfp]

Hi all, thanks for resolving this issue!

The warnings you encountered are expected and the configure-options are meant to remain. This is because configuring earlier versions of LIBINT (including 1.x) shall continue to work. XCONFIGURE attempts to stay compatible with earlier versions of LIBINT and only cleanup legacy if it breaks with current versions. For this reason, people are asked to ignore such warnings. Sometimes XCONFIGURE´s documentation points out that certain messages can/should be ignored. However, I have not written this down for every case.

However, I can't obtain the libderiv.a, which will be needed for compiling CP2K.

Thank you @phu0ngng for pointing to CP2K´s documentation! Indeed, libderiv.a is only needed prior to CP2K 7.x, e.g., with CP2K 6.1. I also tried to make this clear: https://xconfigure.readthedocs.io/libint/ (it is the first sentence). This is repeated multiple times and finally covered by the step-by-step guide, which is separate for CP2K 7.1 and CP2K 6.1.

Finally, CP2K is still relatively often requested in older versions and administrators/users want to configure/build older versions. This is the main reason to not only provide support for the latest version. Further, it is often the case that one cannot simply move to a major new version of a certain library. The most prominent example is CP2K 6.1 which requires LIBINT 1.1 and also CP2K 7.1 which requires a version of LIBINT 2.x that is preconfigured for CP2K (and which is not from the official LIBINT home page).