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psi4: fix compilation with hdf5 1.14.1-2, reenable adcc #307

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merged 2 commits into from
Aug 3, 2023

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sheepforce
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Closes #303

@sheepforce sheepforce self-assigned this Aug 2, 2023
@markuskowa
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There seems to be another error now:

/build/source/psi4/src/export_mints.cc: In lambda function:
/build/source/psi4/src/export_mints.cc:1721: error: ‘configuration_accessor’ is not a member of ‘libint2’; did you mean ‘configuration_accessor’?
 1721 |     m.def("_libint2_configuration", []() { return libint2::configuration_accessor(); },
      | 
In file included from /build/source/build/stage/include/libint2.h:36,
                 from /build/source/build/stage/include/libint2/shell.h:35,
                 from /build/source/psi4/src/psi4/libmints/shellpair.h:7:
/build/source/build/stage/include/libint2/util/configuration.h:27:14: note: ‘configuration_accessor’ declared here
   27 | const char * configuration_accessor();
      |              ^~~~~~~~~~~~~~~~~~~~~~

@sheepforce
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Should work now. What have I thought; updating the commit of libint in a stable release branch? Of course this would break Psi4 🙄
We are back at the original commit, now.
However, upstream's Psi4 CMakeList.txt is broken itself and passing "-DBUILD_Libint2_GENERATOR=ON" would not work with the original Psi4 version. It only works in our case because of the pinning. Meh! 😑

@sheepforce
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Indeed, works: https://nix-qchem-hydra.fysik.su.se//eval/229490 🥳

@markuskowa markuskowa merged commit 483022e into Nix-QChem:master Aug 3, 2023
7 of 8 checks passed
@sheepforce sheepforce deleted the psi4 branch August 16, 2023 09:46
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psi4: broken on nixpkgs-unstable lastest
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