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crest-lab / crest

CREST - A program for the automated exploration of low-energy molecular chemical space.
https://crest-lab.github.io/crest-docs/
GNU Lesser General Public License v3.0
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Compilation of Crest-3.0dev #167

Closed WentongZhou closed 5 months ago

WentongZhou commented 1 year ago

Hi there,

I tried to use cmake and icc ifort to compile the crest 3.0dev following the guidance in the documentation. All configure parts worked well, but the final build step reported errors as below:

CMakeFiles/crest-exe.dir/src/algos/playground.f90.o: In function crest_playground_': /home/wz28l/crest-3.0dev/src/algos/playground.f90:124: undefined reference tobetterxyzint' /home/wz28l/crest-3.0dev/src/algos/playground.f90:130: undefined reference to print_zmat_' /home/wz28l/crest-3.0dev/src/algos/playground.f90:132: undefined reference togmetry2' /home/wz28l/crest-3.0dev/src/algos/playground.f90:136: undefined reference to `xyzgeo2' /home/wz28l/crest-3.0dev/src/algos/playground.f90:137: undefined reference to print_zmat_' CMakeFiles/crest-exe.dir/src/rigidconf/tree.f90.o: In functionrigidconftree': /home/wz28l/crest-3.0dev/src/rigidconf/tree.f90:126: undefined reference to better_xyzint_' /home/wz28l/crest-3.0dev/src/rigidconf/tree.f90:128: undefined reference toprintzmat' CMakeFiles/crest-exe.dir/src/rigidconf/reconstruct.f90.o: In function reconstruct_zmat_to_mol_': /home/wz28l/crest-3.0dev/src/rigidconf/reconstruct.f90:87: undefined reference togmetry2_'

Could you provide some hints about how to solve these problems? Thanks.

Best, Wentong Zhou

pprcht commented 1 year ago

Hi, I probably forgot to comment these things out after testing them. 3.0dev is a development branch after all. I pushed a change to the branch, you should now be able to pull and build it. Tell me if there are further issues.

WentongZhou commented 1 year ago

playground.f90 is good now, the tree.f90 still has some issues.

CMakeFiles/crest-exe.dir/src/rigidconf/tree.f90.o: In functionrigidconftree': /home/wz28l/crest-3.0dev/src/rigidconf/tree.f90:126: undefined reference to better_xyzint_' /home/wz28l/crest-3.0dev/src/rigidconf/tree.f90:128: undefined reference toprintzmat' CMakeFiles/crest-exe.dir/src/rigidconf/analyze.f90.o: In function prune_zmat_dihedrals_': /home/wz28l/crest-3.0dev/src/rigidconf/analyze.f90:174: undefined reference todihed2_' CMakeFiles/crest-exe.dir/src/rigidconf/reconstruct.f90.o: In function reconstruct_zmat_to_mol_': /home/wz28l/crest-3.0dev/src/rigidconf/reconstruct.f90:87: undefined reference togmetry2_'`

pprcht commented 1 year ago

Ah, I think I know where the error comes from then. There was a source file missing form CMakeLists.txt. Sorry.

WentongZhou commented 1 year ago

It works now. Thanks for your help.

Best, Wentong

github-actions[bot] commented 5 months ago

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