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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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TST,ENH: Enable `FOX.properties.FromResult` tests
#204
BvB93
closed
3 years ago
1
ENH: Automatically determine appropiate chunk sizes when calculating the RDF
#203
BvB93
closed
3 years ago
1
ENH: Add support for property calculations on periodic systems
#202
BvB93
closed
3 years ago
0
TST: Add basic tests for `FOX.properties`
#201
BvB93
closed
3 years ago
1
ENH: Update `FOX.properties`
#200
BvB93
closed
3 years ago
1
BUG: Check if `results is not None` before iterating through it
#199
BvB93
closed
3 years ago
1
BUG: Check if the .hdf5 file is accessible before opening it, not after
#198
BvB93
closed
3 years ago
1
ENH: Grab the cell parameters from previous jobs when possible
#197
BvB93
closed
3 years ago
1
BUG: Fixed an issue where parsing the `unit` would fail when parameter guessing
#196
BvB93
closed
3 years ago
1
BUG: Fixed an issue where writing `nan` to `armc.xyz.hdf5` would fail
#195
BvB93
closed
3 years ago
1
ENH: Various `FOX.properties` improvements and fixes
#194
BvB93
closed
3 years ago
1
ENH: Added a module dedicated to the construction of ARMC PES descriptors.
#193
BvB93
closed
3 years ago
1
MAINT: Perform a more thorough reseting of the .hdf5 status
#192
BvB93
closed
3 years ago
1
REL: Auto-FOX 0.8.10
#191
BvB93
closed
3 years ago
1
ENH: Added the new `pes.block.ref` keyword
#190
BvB93
closed
3 years ago
1
TST: Add an ARMC test using CP2K
#189
BvB93
closed
3 years ago
1
ENH: Allow PES-descriptors to operate on the `qmflows.Result`
#188
BvB93
closed
3 years ago
0
ENH: Added a new `unit` field to the `param_metadata` dataset
#187
BvB93
closed
3 years ago
1
TST: Add tests for python 3.9
#183
BvB93
closed
3 years ago
1
BUG: Fixed an issue where a crashed job would crash the entire ARMC procedure
#182
BvB93
closed
3 years ago
2
TST: Fix codecov being broken
#181
BvB93
closed
3 years ago
2
TST: Fix codecov
#180
BvB93
closed
3 years ago
0
ENH: Added an option for checking whether the input parameters satisfy the constraints
#179
BvB93
closed
3 years ago
1
TST: Add a test using the minimum support version of all dependencies
#178
BvB93
closed
3 years ago
1
TST: Added new tests for the `pes_validation` block
#177
BvB93
closed
3 years ago
1
MAINT: Remove the plotting and .csv-related entry points
#176
BvB93
closed
3 years ago
1
ENH: Allow users to specify unique settings for each PES-Averaged ARMC molecule
#175
BvB93
closed
3 years ago
1
TST: Add a test that allows for the installation of pre-releases
#174
BvB93
closed
3 years ago
1
TST: Add a test that allows for the installation of pre-releases
#173
BvB93
closed
3 years ago
0
BUG: Dissallow the specification of duplicate .yaml keys
#172
BvB93
closed
3 years ago
1
ENH: Allow users to specify unique settings for each PES-Averaged ARMC molecule
#171
BvB93
closed
3 years ago
1
BUG: Raise an exception if duplicate keys are present in the ARMC .yaml
#170
BvB93
closed
3 years ago
0
ENH: Allow the construction of PES descriptors for the purpose of validating
#169
BvB93
closed
3 years ago
1
MAINT: Reorganize the dataframes in `FOX.armc.ParamMapping`
#168
BvB93
closed
3 years ago
1
MAINT: Re-enable the ARMC restart option
#167
BvB93
closed
3 years ago
1
REL: Auto-FOX 0.8.9
#166
BvB93
closed
3 years ago
1
ENH: Log more ARMC-related info
#165
BvB93
closed
3 years ago
1
BUG: Fixed an issue where the ARMCPT parameter sets weren't swapped
#164
BvB93
closed
3 years ago
1
PBC and Angle Distribution Function
#163
lindasheila
closed
3 years ago
2
ENH: Validate that the net charge is integer within a given tolerance
#162
BvB93
closed
3 years ago
1
ENH: Update the type annotations
#161
BvB93
closed
3 years ago
1
TST: Add tests for `FOX.from_hdf5()`
#160
BvB93
closed
3 years ago
1
ENH: Add support for the `param_metadata` dataset to `from_hdf5`
#159
BvB93
closed
3 years ago
1
BUG: Respect frozen parameters when performing constrained parameter updates
#158
BvB93
closed
3 years ago
1
Raise an exception/warning if the initial molecular charge is non-integer
#157
BvB93
closed
3 years ago
0
ENH: Added the new `param.validation.allow_non_existent` keyword
#156
BvB93
closed
3 years ago
1
Fix the ARMC yaml dumper
#155
BvB93
closed
3 years ago
0
MAINT: Reintroduce the ARMC .yaml dumper
#154
BvB93
closed
3 years ago
1
Warn or raise when a parameter has been specified that is not present in the system
#153
BvB93
closed
3 years ago
0
ENH: Export more parameters to the .hdf5 file
#152
BvB93
closed
3 years ago
1
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