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nlesc-nano/auto-FOX Public
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
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nlesc-nano/CAT Public
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
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nlesc-nano/AssertionLib Public
A package for performing assertions and providing informative exception messages.
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nlesc-nano/Nano-Utils Public
Utility functions used throughout the various nlesc-nano repositories.
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nlesc-nano/data-CAT Public
A databasing framework for the Compound Attachment Tools package (CAT).
Python 1
2,137 contributions in the last year
Contribution activity
February 2022
Created 61 commits in 7 repositories
Created 1 repository
- BvB93/cp2k Fortran
Created a pull request in SCM-NV/nano-qmflows that received 2 comments
Opened 22 other pull requests in 7 repositories
SCM-NV/nano-qmflows
11
merged
- ENH: Add settings for manual choice of XC functionals for GGA, MGGA and hybrids
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BUG: Ensure that the
-qsuffix is used when reading spherical atom shells -
BUG: Always use the
-qsuffix when reading basis sets from .hdf5 - MAINT: Lower atomic symbols whenever storing CP2K basis sets
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TST: Add more tests for
save_basis_to_hdf5 -
BUG: Do not hard-code the
BASIS_MOLOPTcoefficients in the .hdf5 file -
REV: Reintroduce parsing of the
potentialandbasiskeys - DOC: Fix readthedocs failing to generate library documentation
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ENH: Add the
basis_file_nameandpotential_file_nameoptions -
BUG: Do not overwrite explicit
basis_set_file_nameandpotential_file_nameCP2K settings - MAINT: Do not hard code basis set names for compution of the HOMO index
SCM-NV/qmflows
4
merged
nlesc-nano/CAT
3
merged
nlesc-nano/nano-CAT
1
merged
numpy/numpy
1
merged
nlesc-nano/auto-FOX
1
merged
nlesc-nano/auto-FOX-data
1
merged
Reviewed 1 pull request in 1 repository
SCM-NV/nano-qmflows
1 pull request
Created an issue in NLeSC/noodles that received 1 comment
New noodles release
Back in h5py 3.0 the default h5py.File mode was changed from "Read/write if exists, create otherwise" to
"Readonly, file must exist" and while PR #83…