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ProkopHapala / SimSim_Molecular

Simple Simulation Engine computational chemistry
GNU General Public License v3.0
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compile error: #1

Open zhangfq-chemistry opened 4 days ago

zhangfq-chemistry commented 4 days ago

SimSim_Molecular/molecular_tests/test_sp3space.cpp:95:12: error: ‘invsqrt3’ is used uninitialized [-Werror=uninitialized] 95 | double invsqrt3 = 1/invsqrt3; should be: double invsqrt3 = 1.0/sqrt3;

ProkopHapala commented 3 days ago

Dear @zhangfq-chemistry, thank you for pointing out this error. but may I ask you for what purpose you are using SimSim_Molecular pakage ?

Notice that this package is not maintained and test_sp3space.cpp is unfinished. The more uptodate development of chemistry related computational engine is in https://github.com/ProkopHapala/FireCore

zhangfq-chemistry commented 2 days ago

I just find one very simple Force-Field package (C++) to my molecule-3d-editor. Thanks!

zhangfq-chemistry commented 2 days ago

Dear @ProkopHapala, you have done a lot very useful working! Thanks!