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Error in autotyping using residue names as atom types.

#929Opendyukovsm 创建于 2025-09-25
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dyukovsmcommented
**Problem summary** I tried to atom type the metal organic framework (MOF) based on individual residue names given in the input coordinate file, without any bonded interactions defined. Typing the individual MOF works but the moment I try to add anything else like solvent, atom typing no longer works. Terminal output : test_case.py", line 137, in <module> write_top(mof_with_water_gmso, filename=f'output_mof_with_wat.top') File "/home6/go0719/mambaforge/envs/ham_clone/lib/python3.10/site-packages/gmso/formats/top.py", line 54, in write_top assert site.atom_type, msg AssertionError: System not fully typed **Code to reproduce the behavior** attached in the directory. **Software versions** gmso 0.13.0 (issue still persists in gmso 0.14.0) [broken.zip](https://github.com/user-attachments/files/22523905/broken.zip)
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