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Hey there! I was wondering if anyone could help me with a little problem I'm having. I'm trying to calculate the diagonal Born-Oppenheimer correction for the H2 molecule with pyscf using the built-in …
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```
What steps will reproduce the problem?
1. Trunk version from May 28th
2. In pack.c line 86 after lis_of_pack_molecules is assigned: use the following
to print the molecules and their respective l…
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The main focus of cryo2struct is on the protein's map2pdb task. Then, the Cryo2StructData dataset is a dataset for complexes, which contains a large amount of information on small molecules and nuclei…
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When duplicate molecules exist, downloading Boltzmann average descriptors results in the sum of both molecule's descriptors being downloaded as a single molecule.
For example, a search for triethyl…
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Hello, I am using libmsym's C interface to generate SALCs for wave function analysis. But when I tried to generate SALCs for D(2n)d (n >= 2) with example.c, the program will abort with error message: …
L1yuu updated
4 months ago
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Could be a cool way of integrating both MAD and the website (besides whatever we end up doing in the Downloads page). What do you think @danielpastor97 ? I could talk to Guillaume about this.
Lp0lp updated
2 weeks ago
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MolSysMT has to give a name to proteins, small molecules, and entities. These names can be extracted from an mmtf file, but what happens with other forms? We probably need to implement in Sabueso the …
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### Bug
When using ComponentScope with an `async` jotai atom, the molecule is called indefinitely.
### Reproduction
https://codesandbox.io/p/sandbox/bunshi-4ffckk?file=%2Fsrc%2FApp.js%3A9%2C27
…
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In `tasks/create.yml`, this check happens: `failed_when: (openstack.clouds | length) != 1`. I'm still not sure how this happens, but we've gotten a report that somehow the `openstack` var is undefined…
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