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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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angular distribution function - periodic boundary conditions
#304
bananenpampe
opened
5 months ago
0
Bump codecov/codecov-action from 3 to 4
#303
dependabot[bot]
opened
8 months ago
0
Bump actions/setup-python from 4 to 5
#302
dependabot[bot]
opened
9 months ago
1
Bump actions/upload-artifact from 3 to 4
#301
dependabot[bot]
opened
9 months ago
1
Bump actions/checkout from 3 to 4
#300
dependabot[bot]
closed
1 year ago
1
ENH: Add support for the `pairs_nb` directive
#299
BvB93
closed
1 year ago
1
ENH: Add the ability to specify custom .top atomtypes
#298
BvB93
closed
1 year ago
1
ENH: Add the `TOPContainer.generate_pairs` method for generation 1,4-pairs
#297
BvB93
closed
1 year ago
1
ENH: Add the TOPContainer class for managing .top files
#296
BvB93
closed
1 year ago
1
BUG: Multiple fixes to the xyz_to_gro recipe
#295
BvB93
closed
1 year ago
1
ENH: Add a new recipe for interconverting between .gro and .xyz
#294
BvB93
closed
1 year ago
1
ENH: Add a dedicated class for managing .top files
#293
BvB93
closed
1 year ago
1
ENH: Add a script for converting .xyz to .gro
#292
BvB93
closed
1 year ago
0
DOC: Fix the .top recipe automodule directive
#291
BvB93
closed
1 year ago
1
ENH: Add a dedicated class for reading CHARMM .rtf files and use it in the GROMACS .top recipe
#290
BvB93
closed
1 year ago
1
ENH: Add the option the specify additional weights for system- & descriptor-specific ARMC sub-errors
#289
BvB93
closed
1 year ago
1
ENH: Add basic support for writing .top file molecule and system directives
#288
BvB93
closed
1 year ago
1
ENH: Add a workflow for converting CHARMM .rtf & .prm files into GROMACS .top files
#287
BvB93
closed
1 year ago
1
BUG: Fix potential index mismatches in the psf/molecule validation
#286
BvB93
closed
1 year ago
1
ENH: Add a workflow for convert CHARM .prm & .rtf files into GROMACS .top files
#285
BvB93
closed
1 year ago
0
ENH: Validate whether a psf and molecule actually match
#284
BvB93
closed
1 year ago
1
MAINT: General maintenance in preperation for Auto-FOX 1.0.0
#283
BvB93
closed
1 year ago
1
BUG: Fix an issue with parsing multiple ligands in `generate_psf2`
#282
BvB93
closed
2 years ago
1
ENH: Issue a warning in the psf recipe if the qd or ligands don't have any bonds
#281
BvB93
closed
2 years ago
1
DEP: Bump qmflows and deal with deprecations
#280
BvB93
closed
2 years ago
1
BUG: Do not directly rely on PLAMS for obtaining the Boost `ArgumentError` type
#279
BvB93
closed
2 years ago
1
ENH: Add special casing for zero-division in the ARMC error func
#278
BvB93
closed
2 years ago
1
ENH: Allow the .xyz parser to handle empty lines
#277
BvB93
closed
2 years ago
1
XYZ
#276
maxsw2
closed
2 years ago
2
BUG: Fix improper dihedral-indices being incorrectly sorted
#275
BvB93
closed
2 years ago
0
TST: Enable windows tests
#274
BvB93
closed
2 years ago
1
BUG: Fix only settings not being properly updated for PES-averaged ARMC
#273
BvB93
closed
2 years ago
1
BUG: Fix `DataFrame.loc` indexing failing when passed a 2-tuple
#272
BvB93
closed
2 years ago
1
ENH: Export warnings to the logger when running ARMC
#271
BvB93
closed
2 years ago
1
BUG: Fix the ARMC constraints solver falsely rejecting moves due to 0 division
#270
BvB93
closed
2 years ago
1
ENH: Print the offending atoms whenever the ARMC constraint-resolver fails
#269
BvB93
closed
2 years ago
0
ENH: Store the git commit hash of auto-FOX in the ARMC .hdf5 file
#268
BvB93
closed
2 years ago
0
BUG: Transpose the axes when returning in `get_multi_lig_center`
#267
BvB93
closed
2 years ago
1
BUG: Fix the param columns being incorrectly written to the .hdf5 file
#266
BvB93
closed
2 years ago
1
BUG: Fix PA-ARMC not correctly reshaping the acceptance array
#265
BvB93
closed
2 years ago
1
BUG: Fix PES-averaged ARMC failing to create multiple `ParamMapping` columns
#264
BvB93
closed
2 years ago
1
ENH: Add a workflow for computing Debye scattering
#263
BvB93
closed
2 years ago
1
BUG: Fix atom-pairs not being sorted if certain parameters are guessed
#262
BvB93
closed
2 years ago
1
REL: Update `master` branch after release (0.10.1)
#261
BvB93
closed
2 years ago
0
TST: Add tests for python 3.10
#260
BvB93
closed
2 years ago
2
REL: Release Auto-FOX 0.10.0
#259
BvB93
closed
2 years ago
1
ENH: Round the net charge to the nearest integer
#258
BvB93
closed
2 years ago
1
ENH: Add the new `atom_pairs` keyword to `init_rdf` and `init_adf`
#257
BvB93
closed
2 years ago
1
ENH: Add error functions based on non-mse errors
#256
BvB93
closed
2 years ago
1
BUG: Fixed an issue wherein dataframes were summed along the wrong axis
#255
BvB93
closed
2 years ago
1
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