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nlesc-nano
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auto-FOX
A library for analyzing potential energy surfaces (PESs) and using the resulting PES descriptors for constructing forcefield parameters.
GNU Lesser General Public License v3.0
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BUG: Fixed an issue wherein auto-FOX would not check the status of jobs
#254
BvB93
closed
2 years ago
1
MAINT,ENH: Rework the auto-FOX properties system
#253
BvB93
closed
2 years ago
1
ENH: Add two new error functions
#252
BvB93
closed
2 years ago
1
BLD: Make `rdkit` an optional dependency (again)
#251
BvB93
closed
2 years ago
1
ENH: Add a `max`-based error function
#250
BvB93
closed
2 years ago
1
ENH: Allow users to pass custom error functions
#249
BvB93
closed
2 years ago
1
ENH: Allow users to provide custom error functions
#248
BvB93
closed
2 years ago
1
BLD: Bump the PLAMS minimum version to >= 1.5.1
#247
BvB93
closed
3 years ago
1
MAINT: Raise a `ValueError` if an atom type with multiple charges is found
#246
BvB93
closed
3 years ago
1
BUG: Fixed an issue wherein init_power_spectrum could raise when the atom subset is specified
#245
BvB93
closed
3 years ago
1
ENH: Add a timestep parameter to `MultiMolecule.init_power_spectrum`
#244
BvB93
closed
3 years ago
1
TST: Refactor the `get_non_bonded` tests
#243
BvB93
closed
3 years ago
1
ENH: Add a new `MultiMolecule` method for constructing supercells
#242
BvB93
closed
3 years ago
1
REL: Auto-FOX 0.9.1
#241
BvB93
closed
3 years ago
0
BUG: Fixed an issue wherein frozen atomic charges were ignored when not explicitly specified
#240
BvB93
closed
3 years ago
1
ENH: Added the new `segment_dict` parameter to the `PSFContainer.generate_x()` functions
#239
BvB93
closed
3 years ago
1
BUG: Fixed in issue wherein `PSFContainer.sort_values` did not not update the residue ID
#238
BvB93
closed
3 years ago
1
ENH: Add the new `PSFContainer.sort_values` method
#237
BvB93
closed
3 years ago
1
ENH: Use the bond length rather than the bond order in the `sparse_bond_matrix` output
#236
BvB93
closed
3 years ago
1
BUG: Fixed an issue wherein net charges weren't properly conserved in PES-averaged ARMC
#235
BvB93
closed
3 years ago
1
DOC,TST: Fix the CI failure for the new sphinx 4.0.0b1 pre-release
#234
BvB93
closed
3 years ago
1
ENH: Store metadata and net charges for each individual system in PES-averaged ARMC and ARMCPT
#233
BvB93
closed
3 years ago
1
BUG: Fixed an issue wherein guessed parameters would overwrite ones that were explicitly specified
#232
BvB93
closed
3 years ago
1
MAINT: Write the super-/sub-iteration after updating all other datasets
#231
BvB93
closed
3 years ago
1
BUG: FIxed an issue wherein frozen parameters weren't properly sorted
#230
BvB93
closed
3 years ago
1
BUG: Fixed an issue wherein the mean pair-density was computed using lattice vectors in non-periodic calculations
#229
BvB93
closed
3 years ago
1
REL: Auto-FOX 0.9.0
#228
BvB93
closed
3 years ago
1
MAINT: Read the pressure from the cp2k `.out` file
#227
BvB93
closed
3 years ago
1
ENH: Added the new ARMC `job.lattice` option
#226
BvB93
closed
3 years ago
1
ENH: Add support for periodic ADF calculations with `r_max != inf`
#225
BvB93
closed
3 years ago
1
MAINT: Create a dedicated module for handling periodicty-related utility functions
#224
BvB93
closed
3 years ago
1
ENH: Add support for lattices in PLAMS/ASE/Auto-FOX interconversions
#223
BvB93
closed
3 years ago
1
ENH: Add support for periodic ADF calculations with `r_max=inf`
#222
BvB93
closed
3 years ago
1
ENH: Added a function for reading lattice vectors from a cp2k .cell file
#221
BvB93
closed
3 years ago
1
ENH: Add basic initial support for periodic ADF calculations
#220
BvB93
closed
3 years ago
1
BUG: Fixed an issue treating an entire parameter as frozen could raise
#219
BvB93
closed
3 years ago
1
ENH: Automatically set the `MultiMolecule.lattice` property in ARMC
#218
BvB93
closed
3 years ago
1
BUG: Fixed an issue wherein incorrect indices were assigned to atom aliases
#217
BvB93
closed
3 years ago
1
ENH: Add initial support for periodic property calculations
#216
BvB93
closed
3 years ago
1
REL: Auto-FOX 0.8.12
#215
BvB93
closed
3 years ago
1
BUG: Fixed an issue where parameter guessing could fail if no `.prm` file was provided
#214
BvB93
closed
3 years ago
1
ENH: Add proper support for custom atom types
#213
BvB93
closed
3 years ago
1
ENH: Make the ligand an optional component of `FOX.recipes.generate_psf`
#212
BvB93
closed
3 years ago
1
BUG: Fixed an issue where non-charge parameters were updated incorrectly
#211
BvB93
closed
3 years ago
1
BUG: Fixed an issue where the distances weren't absolute when calculating pressures
#210
BvB93
closed
3 years ago
1
ENH: Add the `sum_error` keyword to the `get_best` recipe
#209
BvB93
closed
3 years ago
1
ENH: Add a furthest-point-based reductor to the `similarity` recipe
#208
BvB93
closed
3 years ago
1
ENH: Add a recipe for calculating the similarity between 2 MD trajectories
#207
BvB93
closed
3 years ago
2
ENH: Add a recipe for calculating the similarity between 2 MD trajectories
#206
BvB93
closed
3 years ago
1
REL: Auto-FOX 0.8.11
#205
BvB93
closed
3 years ago
1
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