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Hello,
I'd like to report a bug. Hydride in case the structure contains heteroresidues covalently bonded to the standard residue incorrectly assigns hydrogens. For example, the structure [9BFL](htt…
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Hello, I am trying to generate a FEFF file from a CIF file, ICSD database code 64918, which is for metallic Pd. I tried with both Larix 0.9.78 and 0.9.8 and in both cases the following error appears :…
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I ran this script on an existing MiSTer setup, but it seems to have broken my CIFS. When running cifs_mount.sh:
cat: /lib/modules/5.15.1-MiSTer-MiSTer/modules.builtin: No such file or directory
Th…
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### Python version
python 3.12.4
### Pymatgen version
2024.7.18
### Operating system version
Linux Mint 21.3
### Current behavior
the wrong number of Oxygen and Silicon atoms is generated from …
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**Describe the bug**
Fpocket fail to parse atom_site section of 2po6 rcsb cif file.
**To Reproduce**
Steps to reproduce the behavior:
1. Go dowload cif file of ['2PO6'](https://www.rcsb.org/stru…
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Split from #1170: I haven't really worked that intimate with solaris for the last ten years so a list of options that zfs on Solaris takes would be nice. With possible options and, if it's not obvious…
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Hi @wojdyr and everybody,
pdbx_PDB_model_num is an int ```[+-]?[0-9]+```?
https://mmcif.wwpdb.org/dictionaries/mmcif_pdbx_v40.dic/Items/_atom_site.pdbx_PDB_model_num.html
When an mm cif is wr…
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Can you add the cifs-utils into the dockerfiles so we can mount storage accounts and use them for persistent storage in the cloud? I can do a fork, but thought I would ask.
apt install cifs-utils
…
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After success with getting Coot 1.1.10 working with @YoshitakaMo's homebrew formula working on an M1 Mac, I thought I'd try it in linuxbrew... since using the build-it-3-3 script always seems to fail …
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### MAME version
0.267 (mame0267-dirty)
### System information
Manjaro Linux, x86_64
Intel i7-6700 CPU with 8 cores/threads
Storage on a NAS device mounted over CIFS.
### INI configu…