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I'm getting a UTF-8 coding error when trying to parse an ORCA file using ccread:
```
from cclib.io.ccio import ccread
with open("out.txt", "r") as handle:
parse_obj = ccread(handle)
…
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It's unclear where in the parser this is happening:
```
$ ccget scfenergies mg_ct_sapt_gas.out
Attempting to read mg_ct_sapt_gas.out
TypeError: float() argument must be a string or a number, not '…
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It is possible to port https://github.com/SchrodingerZhu/swisstable_kk into cclib.
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It might be worthwhile to mimic e.g. geos' approach to provide an executable supplying us with info about the installed version of the library. This becomes increasingly necessary to keep STARE and py…
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When you have targets like these:
```bzl
load("@build_bazel_rules_apple//apple:ios.bzl", "ios_unit_test")
load("@build_bazel_rules_swift//swift:swift.bzl", "swift_library")
cc_library(
na…
keith updated
2 years ago
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Sometimes Gaussian (09 at least) reports multiple "**Isotopes and Nuclear Properties**". Since the current parser appends from _all_ occurring sections, this leads to more atomic masses being reported…
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Openmolcas dynamically switches between a "default format" and a "compact format" of printing molecular orbitals and their expansion in atomic basis functions depending on the number of molecular orbi…
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### Details about the quacc environment
- **quacc version**: 0.4.5
- **Python version**: 3.12.1
### What is the issue?
For some reason, the Python 3.12 GitHub actions runner is extremely s…
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This is for discussion of how attributes will be represented in the future. Some relevant starting points are https://github.com/cclib/cclib/pull/398#issuecomment-323166398 and https://github.com/ccli…
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How is this different from the ASE interface to MOPAC?
https://gitlab.com/ase/ase/blob/cd3a8b72c31b2d5e149b92bdbdbf2edb53c92923/ase/calculators/mopac.py
That seems like a good place to start, si…