duartegroup/autodE issues and pull requests

#316 - Codecov pytest runs are not using xTB on windows CI runs

Issue - State: open - Opened by shoubhikraj 6 months ago

#315 - ORCA error ? CouldNotGetProperty: Could not get energy

Issue - State: closed - Opened by dwbaron 6 months ago - 2 comments

#314 - More comprehensive primitive generation

Pull Request - State: closed - Opened by shoubhikraj 6 months ago - 1 comment

#313 - Failed to create a complete set of delocalised internal coordinates

Issue - State: open - Opened by eneas77 6 months ago - 3 comments

#312 - DIC->Cart iterative back-transform did not converge

Issue - State: closed - Opened by eneas77 7 months ago - 6 comments

#311 - Automatic differentiation for primitives

Pull Request - State: closed - Opened by shoubhikraj 7 months ago - 5 comments

#310 - Turn of truncation of structure

Issue - State: closed - Opened by tanoury1 8 months ago - 2 comments
Labels: question

#308 - V1.4.1

Pull Request - State: closed - Opened by t-young31 8 months ago - 1 comment

#307 - SMILES input -> molecule bug

Issue - State: closed - Opened by asterlingchem 9 months ago - 3 comments

#306 - Temp as value

Pull Request - State: closed - Opened by t-young31 9 months ago - 1 comment

#305 - Reload charge etc from file

Pull Request - State: closed - Opened by t-young31 9 months ago - 1 comment

#304 - Increase default SCF cycles in Q-Chem

Issue - State: open - Opened by asterlingchem 9 months ago - 2 comments

#303 - Refactor primitive coordinates and optimisers

Pull Request - State: closed - Opened by shoubhikraj 9 months ago - 2 comments

#302 - Faster IDPP

Pull Request - State: closed - Opened by shoubhikraj 9 months ago - 4 comments

#301 - Implement image-pair regeneration with DHS (-GS) and i-EIP

Issue - State: open - Opened by shoubhikraj 9 months ago
Labels: enhancement

#300 - Optimiser bugs

Issue - State: open - Opened by shoubhikraj 10 months ago
Labels: bug, enhancement

#299 - Implement i-EIP method

Pull Request - State: closed - Opened by shoubhikraj 10 months ago - 2 comments

#298 - Diffrence in frequencies from ORCA and autode

Issue - State: closed - Opened by tkpiskorz 10 months ago - 5 comments

#297 - Fix DHSGS large step size bug

Pull Request - State: closed - Opened by shoubhikraj 10 months ago - 4 comments

#296 - Fix DHSGS large step size bug

Pull Request - State: closed - Opened by shoubhikraj 10 months ago

#295 - Performing NEB given exact atom-mapping

Issue - State: closed - Opened by IannLiu 10 months ago - 5 comments
Labels: question

#294 - added angular (dihedral and angle) constraints and proper printing for XTB (only)

Pull Request - State: closed - Opened by rmacknight99 10 months ago - 3 comments

#293 - Better optimisers for NEB

Issue - State: open - Opened by shoubhikraj 10 months ago

#292 - Minenkov thermochem

Pull Request - State: closed - Opened by t-young31 10 months ago - 1 comment

#291 - Temperature should be a value

Issue - State: closed - Opened by t-young31 10 months ago
Labels: enhancement

#290 - ImportError: cannot import name 'cached_property' from 'functools'

Issue - State: closed - Opened by j3mdamas 11 months ago - 2 comments

#289 - A new feature for the calculation of thermochemical contributions

Issue - State: closed - Opened by IannLiu 11 months ago
Labels: enhancement

#288 - Fix G16 hessian extraction

Pull Request - State: closed - Opened by t-young31 11 months ago - 1 comment

#287 - Could not get energy

Issue - State: closed - Opened by allybo 11 months ago - 2 comments

#286 - Can't Extract the Hessian from a Gaussian16 calculation

Issue - State: closed - Opened by IannLiu 11 months ago - 4 comments
Labels: bug

#285 - How to use a wrapper of ase-calculator?

Issue - State: closed - Opened by KS-spec 11 months ago - 2 comments
Labels: question

#284 - How to get coordinates of reactant and product before conducting NEB?

Issue - State: closed - Opened by KS-spec 11 months ago - 4 comments
Labels: question

#283 - Implement i-EIP method

Pull Request - State: closed - Opened by shoubhikraj 11 months ago - 1 comment

#282 - v1.4.0 release

Issue - State: closed - Opened by t-young31 11 months ago

#281 - V1.4.0

Pull Request - State: closed - Opened by t-young31 12 months ago - 1 comment

#280 - DHS code improvements

Pull Request - State: closed - Opened by shoubhikraj 12 months ago - 2 comments

#279 - Implement multi-step generic reactions

Issue - State: open - Opened by shoubhikraj about 1 year ago - 1 comment
Labels: enhancement

#278 - macOS multiprocessing bugfix

Pull Request - State: closed - Opened by shoubhikraj about 1 year ago - 2 comments

#277 - Type checking

Pull Request - State: closed - Opened by t-young31 about 1 year ago - 1 comment

#275 - Fix QChem not using max_core

Pull Request - State: closed - Opened by t-young31 about 1 year ago - 4 comments

#274 - Q-Chem TS optimisation nearly converged error

Issue - State: closed - Opened by asterlingchem about 1 year ago - 1 comment

#273 - Q-Chem Memory Allocation

Issue - State: closed - Opened by asterlingchem about 1 year ago - 3 comments
Labels: bug

#272 - Implement DHS and DHS-GS methods

Pull Request - State: closed - Opened by shoubhikraj about 1 year ago - 2 comments

#271 - Raise exception if prune returns no conformers

Pull Request - State: closed - Opened by t-young31 about 1 year ago - 1 comment

#270 - Add exception for NEB init with <2 images

Pull Request - State: closed - Opened by t-young31 about 1 year ago - 1 comment

#269 - Customization of input blocks ORCA

Issue - State: closed - Opened by BernalFA about 1 year ago - 4 comments
Labels: question

#268 - autode.exceptions.NoConformers(xtb and orca)

Issue - State: closed - Opened by KS-spec about 1 year ago - 5 comments

#267 - Add DHS and DHS-GS methods

Pull Request - State: closed - Opened by shoubhikraj about 1 year ago - 2 comments

#266 - NEB should throw an exception if number of images is less than 3

Issue - State: closed - Opened by shoubhikraj about 1 year ago
Labels: bug

#265 - Rename autode.opt.coordinates.primitive.Distance and use values for optimisers

Issue - State: closed - Opened by shoubhikraj over 1 year ago - 2 comments
Labels: enhancement

#264 - Mismatch in atom ordering if user overrides conformer generation method

Issue - State: open - Opened by aleksy-k over 1 year ago - 1 comment
Labels: bug, enhancement

#263 - Issue with SMILES builder

Issue - State: open - Opened by shoubhikraj over 1 year ago - 1 comment
Labels: help wanted

#262 - Add trust-radius quasi-Newton optimiser

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 6 comments

#261 - SVD did not converge: #143 (cont, supposedly fixed by #151)

Issue - State: open - Opened by eneas77 over 1 year ago - 5 comments
Labels: bug

#260 - NWChem "driver" arguments within autodE

Issue - State: open - Opened by eneas77 over 1 year ago - 4 comments

#259 - Implementation IRC Scan

Issue - State: open - Opened by pultar over 1 year ago - 2 comments
Labels: enhancement

#258 - Clarification / Advice flag `with_complexes`

Issue - State: closed - Opened by pultar over 1 year ago - 3 comments
Labels: question

#257 - DIC iterated back-transform possible bug

Issue - State: closed - Opened by shoubhikraj over 1 year ago - 3 comments

#256 - Added conformer Boltzmann weighting function

Pull Request - State: closed - Opened by aleksy-k over 1 year ago - 6 comments

#255 - Added conformer Boltzmann weighting function

Pull Request - State: closed - Opened by aleksy-k over 1 year ago - 1 comment

#254 - Fix RFO hessian update bug

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 1 comment

#253 - RFO should update the Hessian

Issue - State: closed - Opened by shoubhikraj over 1 year ago
Labels: bug

#252 - Add option to change xTB parameterisation version and temperature

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 4 comments

#251 - Add different levels of logging?

Issue - State: open - Opened by shoubhikraj over 1 year ago - 1 comment
Labels: enhancement, good first issue

#250 - Fix tests that use xTB on Windows

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 5 comments

#249 - Add Dewar-Healy-Stewart method

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 2 comments

#248 - V1.3.5

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#247 - Fix xtb opt with cartesian coordinates

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#246 - Add option to modify etemp for xTB calculations

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 8 comments

#245 - Constraints are ignored by xTB for Molecule().optimise()

Issue - State: closed - Opened by shoubhikraj over 1 year ago - 1 comment
Labels: bug

#244 - Update codecov workflow

Pull Request - State: closed - Opened by t-young31 over 1 year ago

#243 - Remove hessian conversion on normal mode calculation

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 4 comments

#242 - Fix units for values div mul

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#241 - Division and multiplication of `autode.values.Value` creates wrong units

Issue - State: closed - Opened by t-young31 over 1 year ago
Labels: bug

#240 - Coordinating solvent molecules: THF and LDA

Issue - State: closed - Opened by eneas77 over 1 year ago - 1 comment
Labels: question

#239 - Using autodE in Interactive python shell causes unusual change in units

Issue - State: closed - Opened by shoubhikraj over 1 year ago - 7 comments
Labels: bug

#238 - Remove deprecated get method calls

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#237 - Fix type checking and add mypy pre-commit

Issue - State: closed - Opened by t-young31 over 1 year ago
Labels: enhancement

#236 - Autouse temp config context manager

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#235 - Ignore doc paths for code CI

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#234 - Fix parsing Qchem v6 output

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 5 comments

#233 - Error parsing coordinates with Q-Chem 6.0

Issue - State: closed - Opened by asterlingchem over 1 year ago - 1 comment
Labels: bug

#232 - BITSS optimiser

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 2 comments

#231 - Add "ERROR" level to logging

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 2 comments

#230 - [CI] Use github paths to skip tests when only doc updates

Issue - State: closed - Opened by t-young31 over 1 year ago
Labels: enhancement

#229 - update docs

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 4 comments
Labels: documentation

#228 - BITSS optimiser

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 1 comment

#227 - Autouse `temporary_config` in tests

Issue - State: closed - Opened by t-young31 over 1 year ago - 3 comments
Labels: enhancement

#226 - sn2 test fails

Issue - State: closed - Opened by mit-eremin over 1 year ago - 5 comments
Labels: bug

#225 - V1.3.4

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#224 - Fix cleanup with null filename

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#223 - Exception in cleaning up after calculation with xTB

Issue - State: closed - Opened by shoubhikraj over 1 year ago
Labels: bug

#222 - Fix pickling issue of ndarray subclasses so they can be passed from parallel processes

Pull Request - State: closed - Opened by shoubhikraj over 1 year ago - 3 comments

#221 - AutodE classes subclassed from ndarray cannot be serialized properly

Issue - State: closed - Opened by shoubhikraj over 1 year ago - 1 comment

#220 - Throw exception on invalid molecule spin state

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

#219 - Error while trying to get transition state

Issue - State: closed - Opened by Leticia-maria over 1 year ago - 2 comments

#218 - Throw if executing a calculation with an invalid spin state

Issue - State: closed - Opened by t-young31 over 1 year ago
Labels: enhancement

#217 - Remove `ade.Calculation.get_<X>`

Issue - State: closed - Opened by t-young31 over 1 year ago
Labels: change

#216 - Remote server support

Issue - State: closed - Opened by IannLiu over 1 year ago - 3 comments
Labels: question

#215 - Add reaction step checkpointing

Pull Request - State: closed - Opened by t-young31 over 1 year ago - 1 comment

GitHub / duartegroup/autodE issues and pull requests