issues
search
nlesc-nano
/
CAT
A collection of tools designed for the automatic construction, and subsequent analysis, of chemical compounds.
Other
16
stars
2
forks
source link
issues
Newest
Newest
Most commented
Recently updated
Oldest
Least commented
Least recently updated
Bump codecov/codecov-action from 3 to 4
#268
dependabot[bot]
opened
8 months ago
0
Bump actions/upload-artifact from 3 to 4
#267
dependabot[bot]
opened
10 months ago
0
Bump actions/setup-python from 4 to 5
#266
dependabot[bot]
opened
10 months ago
1
Bump actions/checkout from 3 to 4
#265
dependabot[bot]
closed
1 year ago
1
MAINT: Get rid `pkg_resources`
#264
BvB93
closed
1 year ago
1
ENH: Add the option to disable ligand canonicalization
#263
BvB93
closed
1 year ago
2
Ligand order in CAT
#262
RobertaPascazio
closed
1 year ago
1
Failed to employ polyatomic core anchors
#261
juliette1996
opened
1 year ago
4
BLD: Bump the minimum QMFlows version to 0.12.0
#260
BvB93
closed
2 years ago
1
ENH: Add support for polyatomic core anchors
#259
BvB93
closed
2 years ago
1
BUG: Investigate potential PLAMS-related failures
#258
BvB93
opened
2 years ago
0
REL: Bump CAT to 1.0.0
#257
BvB93
closed
2 years ago
1
ENH: Lay the groundwork fork for the Nano-CAT ligand branching workflow
#256
BvB93
closed
2 years ago
1
Changing only ligand chain
#255
juliette1996
closed
2 years ago
1
REL: Prepare for CAT 0.11.0 release
#254
BvB93
closed
2 years ago
1
TST: Update the `test_multi_ligand` coordinates
#253
BvB93
opened
2 years ago
0
BUG: Fix the `anchor.kind = "mean"` keyword being broken
#252
BvB93
closed
2 years ago
3
optional.ligand.anchor.mean
#251
juliette1996
closed
2 years ago
0
BUG: Only disable the rdkit `SANITIZE_ADJUSTHS` when strictly required
#250
BvB93
closed
2 years ago
1
BUG: Fix the ligand conformation optimizer failing for certain cyclic systems
#249
BvB93
closed
2 years ago
1
ENH: Set the default Indium (formal) charge to 3+
#248
BvB93
closed
2 years ago
1
BUG: Fix the CAT logger failing to write to stdout
#247
BvB93
closed
2 years ago
1
ENH: Improve the ligand conformation search
#246
BvB93
closed
2 years ago
1
ENH: Improve the ligand conformation search
#245
BvB93
closed
2 years ago
0
TST: Let `assert_mol_allclose` check for both bonds and lattices as well as atomic coordinates
#244
BvB93
closed
2 years ago
1
TST,ENH: Add a function for checking if the coordinates of two molecules are equal within a given tolerance
#243
BvB93
closed
2 years ago
1
TST: Re-enable windows tests
#242
BvB93
closed
2 years ago
1
ENH: Minor improvements to computing the ligand conformer optimization cost function
#241
BvB93
closed
2 years ago
1
ENH: Add the `remove_anchor_hydrogens` option to the cone-angle workflow
#240
BvB93
closed
2 years ago
1
ENH: Add a new workflow for computing ligand cone angles
#239
BvB93
closed
2 years ago
1
ENH: Improve the optimized geometries of linear ligands
#238
BvB93
closed
2 years ago
1
ENH: When optimizing ligand conformations, fully relax the geometry before computing the cost function
#237
BvB93
closed
2 years ago
2
Name too long
#236
juliette1996
opened
2 years ago
0
BUG: Ensure that the ligand is properly aligned after PLAMS optimizations
#235
BvB93
closed
2 years ago
1
BUG: FIx an issue wherein optimized geometries were not correctly written to the .hdf5 file
#234
BvB93
closed
2 years ago
1
ENH: Allow multiple values for the bulkiness latice spacing
#233
BvB93
closed
2 years ago
1
ENH: Add the `anchor.multi_anchor_filter` option
#232
BvB93
closed
2 years ago
1
BUG: Fixed an issue where certain properties could not be extracted from CP2K frequency jobs
#231
BvB93
closed
2 years ago
1
ENH: Add the ``qd.dissociate.qd_opt`` keyword
#230
BvB93
closed
2 years ago
1
BUG: Fix thermochemical properties not properly being set to `nan` for crashed jobs
#229
BvB93
closed
2 years ago
1
REL: Update `master` branch after CAT 0.10.3 release
#228
BvB93
closed
2 years ago
1
ENH: Expose a keyword for the BDE XYn-preoptimization
#227
BvB93
closed
2 years ago
1
BUG: Fix the BDE `core_atom` and `lig_count` keys not being optional
#226
BvB93
closed
2 years ago
1
ENH: Allow the BDE workflow to parse qmflows-style generic keywords
#225
BvB93
closed
2 years ago
1
ENH: Allow `core.allignment: "surface"` for cores with <4 anchor atoms
#224
BvB93
closed
2 years ago
1
REL: Update `master` branch after 0.10.2 release
#223
BvB93
closed
2 years ago
1
REL: Prepare for CAT 0.10.2
#222
BvB93
closed
2 years ago
1
BLD: Allow installing `CAT` without the use of conda
#221
BvB93
closed
2 years ago
1
BLD: Add minimum versions to more packages
#220
BvB93
closed
2 years ago
1
BUG: Fix an issue wherein anchor-group-parsing could fail for mono-atomic anchors
#219
BvB93
closed
2 years ago
1
Next