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nlesc-nano
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nano-CAT
A collection of tools for the analysis of nanocrystals.
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Bump codecov/codecov-action from 3 to 4
#133
dependabot[bot]
opened
8 months ago
0
Bump actions/upload-artifact from 3 to 4
#132
dependabot[bot]
opened
10 months ago
0
Bump actions/setup-python from 4 to 5
#131
dependabot[bot]
opened
10 months ago
0
Errors with fast_sigma recipes
#130
juliette1996
opened
11 months ago
0
Bump actions/checkout from 3 to 4
#129
dependabot[bot]
closed
1 year ago
1
BLD: Bump QMFlows to >=0.12.0
#128
BvB93
closed
2 years ago
1
ENH: Add a new ligand branching workflow
#127
BvB93
closed
2 years ago
1
ENH: Do not abort fast-sigma computations if a crash is encountered for a single property
#126
BvB93
closed
2 years ago
1
TST: Add more tests for the MD-ASA workflow
#125
BvB93
closed
2 years ago
1
TST: Add more tests for the MD-ASA workflow
#124
BvB93
closed
2 years ago
1
BUG: Fix two MD-ASA bugs
#123
BvB93
closed
2 years ago
1
BUG: Do not assume that `Atom.properties.charge_float` is set
#122
BvB93
closed
2 years ago
1
MAINT: Skip the pKa computation instead of raising for non-negative systems
#121
BvB93
closed
2 years ago
1
ENH: Specify bounds for the to-be optimized ligand vector when computing cone angles
#120
BvB93
closed
2 years ago
1
TST: Add tests for the cone-angle `remove_anchor_hydrogens` keyword
#119
BvB93
closed
2 years ago
1
ENH: Add the `remove_anchor_hydrogens` option to the cone-angle workflow
#118
BvB93
closed
2 years ago
1
ENH: Add a new workflow for computing ligand cone angles
#117
BvB93
closed
2 years ago
1
ENH: Allow computing the bulkiness for multiple lattice spacing values
#116
BvB93
closed
2 years ago
1
ENH: Allow computing the bulkiness for multiple lattice spacing values
#115
BvB93
closed
2 years ago
0
BUG: Fix the frequency analysis component of the BDE being incompatible with custom CP2K settings
#114
BvB93
closed
2 years ago
1
ENH: Add the option to optimize QDs and XYn-dissociated QDs in the dissociation workflow
#113
BvB93
closed
2 years ago
1
TST: Add more tests for the BDE workflow
#112
BvB93
closed
2 years ago
1
BUG: FIxed an issue wherein the `core_index` option was not properly respected
#111
BvB93
closed
2 years ago
0
ENH: Apply qmflows templates when using the dissociation workflow
#110
BvB93
closed
2 years ago
0
REL: Update master branch after release (0.7.1)
#109
BvB93
closed
2 years ago
1
MAINT: Fix a documentation failure and deprecate usage of `Molecule.get_formula`
#108
BvB93
closed
2 years ago
1
REL: Release nano-CAT 0.7.0
#107
BvB93
closed
2 years ago
1
MAINT: Adapt to the new CAT anchor parsing input
#106
BvB93
closed
2 years ago
1
BLD: Bump the PLAMS minimum version to >= 1.5.1
#105
BvB93
closed
3 years ago
1
TST: Update the fast-bulkiness tests
#104
BvB93
closed
3 years ago
1
ENH: Do not optimize the geometry for the fast-bulkiness workflow
#103
BvB93
closed
3 years ago
0
BUG: Fixed an issue wherein the new fast bulkiness workflow could fail for branched systems
#102
BvB93
closed
3 years ago
1
ENH: Add the new fast-bulkiness recipe
#101
BvB93
closed
3 years ago
0
ENH: Add the initial implementation of a new (faster) bulkiness workflow
#100
BvB93
closed
3 years ago
1
ENH: Add a short recipe for sanitizing dataframes in preparation for fast-sigma merges
#99
BvB93
closed
3 years ago
1
ENH: Added a new helper function for reading fast_sigma .csv files
#98
BvB93
closed
3 years ago
1
MAINT: Check if the pure compound property calculations is succesfull before reading properties
#97
BvB93
closed
3 years ago
1
MAINT: Check for the existence of the `.kf` file before accessing its attributes
#96
BvB93
closed
3 years ago
1
MAINT: Remove the (non-van der Waals) area and volume
#94
BvB93
closed
3 years ago
1
BUG: Added the previously missing `volumequotient` option to the LogP settings
#93
BvB93
closed
3 years ago
1
MAINT: Check the stdout of `$ASMBIN/prop_prediction` for warnings
#92
BvB93
closed
3 years ago
1
ENH: Compute additional fast-sigma-based properties
#91
BvB93
closed
3 years ago
1
BUG: Fixed an incorrect return-type when restarting
#90
BvB93
closed
3 years ago
1
ENH: Speed up the fast-sigma workflow
#89
BvB93
closed
3 years ago
1
MAINT: Set the number of AMS-spawned processes to 1
#88
BvB93
closed
3 years ago
1
BUG: Fix an error pickling the log options
#87
BvB93
closed
3 years ago
1
ENH: Allow for customization of the PLAMS logger
#86
BvB93
closed
3 years ago
1
MAINT: Fixed an issue wherein dataframes full `nan`s could not be read
#85
BvB93
closed
3 years ago
1
ENH: Preserve the order of elements in the returned dataframe
#84
BvB93
closed
3 years ago
1
REV: Use the hashed SMILES as jobnames
#83
BvB93
closed
3 years ago
1
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