Ecosyste.ms: Issues

An open API service for providing issue and pull request metadata for open source projects.

GitHub / qubekit/QUBEKit issues and pull requests

#393 - Updates

Pull Request - State: open - Opened by jthorton 7 months ago

#392 - Scattered updates

Pull Request - State: open - Opened by mattwthompson 11 months ago

#390 - Included information about protocols to README.md

Pull Request - State: open - Opened by UnWaDo about 1 year ago

#389 - Free atom parameters

Issue - State: open - Opened by UnWaDo over 1 year ago

#388 - DDEC with psi4, or rather psi4 -> wfx

Issue - State: open - Opened by mkrompiec over 1 year ago

#387 - openff API changes: TopologyAtom

Issue - State: open - Opened by mkrompiec over 1 year ago

#386 - unfixed error in conda repo, fixed in GitHub?

Issue - State: open - Opened by mkrompiec over 1 year ago - 1 comment

#385 - requirements.txt: specify versions, missing openff

Issue - State: open - Opened by mkrompiec over 1 year ago

#383 - Delta based QM -> MM mapping

Pull Request - State: open - Opened by jthorton over 1 year ago - 1 comment

#382 - Segfault in force_constant_bond genexpr

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

#381 - Update plugins to work with interchange

Issue - State: open - Opened by jthorton over 1 year ago - 1 comment

#380 - Migrate to new Pydantic

Issue - State: open - Opened by jthorton over 1 year ago

#379 - Offxml impropers

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

#378 - Progress fix

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

#377 - Fix coordinate check

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

#376 - Fragment force field fix

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

#375 - Psi4 on conda-forge

Pull Request - State: open - Opened by bieniekmateusz over 1 year ago - 2 comments

#374 - "MissingParameterError" at torsion_optimisation stage

Issue - State: open - Opened by yongfengye over 1 year ago - 1 comment

#373 - Fragmentation: a fragment should not be a subset of another fragment

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

#372 - Update finall outputs

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

#371 - Add python3.10

Pull Request - State: open - Opened by bieniekmateusz almost 2 years ago - 1 comment

#370 - Pydantic and changes in python 3.10

Issue - State: open - Opened by bieniekmateusz almost 2 years ago

#369 - Setting solvent dielectric in psi4 workflow

Issue - State: open - Opened by qyuan71 almost 2 years ago - 2 comments
Labels: documentation

#368 - Plugin volume update

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 1 comment

#367 - Conflict between QUBEKit and psi4 in conda

Issue - State: closed - Opened by qyuan71 almost 2 years ago - 3 comments
Labels: documentation

#366 - UB force cleanup

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 1 comment

#365 - update to toolkit 10.7

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 1 comment

#364 - Integration testing

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 1 comment

#363 - No molecule conformer could be optimised to GAU TIGHT

Issue - State: closed - Opened by entropybit almost 2 years ago - 14 comments
Labels: bug, documentation

#362 - MissingRfreeError: The following elements have no reference Rfree values

Issue - State: open - Opened by entropybit almost 2 years ago - 14 comments
Labels: documentation

#361 - Parallelism

Issue - State: closed - Opened by entropybit almost 2 years ago - 4 comments
Labels: documentation

#360 - Phosphorous valency 3 works but valency 5 does not work

Issue - State: open - Opened by anandojha almost 2 years ago - 1 comment

#359 - BCC handler

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 1 comment

#358 - Alpha and beta scaling with transfered polar H terms

Pull Request - State: closed - Opened by jthorton almost 2 years ago - 2 comments

#357 - Fbopt workqueue

Pull Request - State: closed - Opened by bieniekmateusz almost 2 years ago - 1 comment

#356 - Volume unit fix

Pull Request - State: closed - Opened by jthorton about 2 years ago - 1 comment

#355 - Remove old ub code

Pull Request - State: closed - Opened by jthorton about 2 years ago

#354 - Fix optional stages

Pull Request - State: closed - Opened by jthorton about 2 years ago - 1 comment

#353 - Pin forcebalance in CI

Pull Request - State: closed - Opened by jthorton about 2 years ago - 1 comment

#352 - Remove old rfree FB extraction code

Pull Request - State: closed - Opened by jthorton about 2 years ago - 1 comment

#351 - Add CodeQL workflow for GitHub code scanning

Pull Request - State: closed - Opened by lgtm-com[bot] about 2 years ago

#350 - Fix tip4p v-site weights in openmm

Pull Request - State: closed - Opened by jthorton about 2 years ago - 2 comments

#349 - Presorting which is required by groupby to work.

Pull Request - State: closed - Opened by bieniekmateusz about 2 years ago - 1 comment

#348 - Old PCMsolver overwrite the pyparsing package

Pull Request - State: closed - Opened by bieniekmateusz about 2 years ago - 1 comment

#347 - Got stuck in torsion_scanner

Issue - State: open - Opened by howlfwq about 2 years ago - 8 comments

#346 - Fix offxml library charges

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#345 - Use the amoeba plugin handler for Urey-Bradley terms

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#344 - QM Optimisation fails

Issue - State: open - Opened by dombrowsky over 2 years ago - 3 comments

#343 - Make symmetry codes ints and tuples

Pull Request - State: closed - Opened by jthorton over 2 years ago - 3 comments

#342 - add RB Torsion handler plugin

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#341 - fix plugin sites

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#340 - Openff forcebalance

Pull Request - State: closed - Opened by bieniekmateusz over 2 years ago - 1 comment

#339 - fix v-site plots

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#338 - Output XML file format

Issue - State: closed - Opened by UnWaDo over 2 years ago - 2 comments
Labels: documentation

#337 - Fix linear molecules

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#336 - Plugin charge fix

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#335 - QUBEKit fails with linear molecules

Issue - State: open - Opened by UnWaDo over 2 years ago - 5 comments
Labels: bug, enhancement

#334 - Use different qcoptions for optimisation and torsion scanner

Issue - State: open - Opened by howlfwq over 2 years ago - 4 comments
Labels: enhancement

#333 - test on 3.8 and 3.9

Pull Request - State: closed - Opened by jthorton over 2 years ago - 2 comments

#332 - Add units to fields?

Issue - State: open - Opened by jthorton over 2 years ago
Labels: enhancement

#331 - Add virtual sites to offxmls

Pull Request - State: closed - Opened by jthorton over 2 years ago - 4 comments

#330 - Qcengine/ import cleanup

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#329 - Offxml fix for molecules with no dihedrals

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#328 - Final Parameters Combination Rules

Issue - State: closed - Opened by outburned over 2 years ago - 2 comments

#326 - Fix WBO qcvars name for gaussian

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#325 - MBIS test

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#324 - Add tip4p-fb

Pull Request - State: closed - Opened by jthorton over 2 years ago - 2 comments

#323 - Fix qforce tests

Pull Request - State: closed - Opened by jthorton over 2 years ago - 2 comments

#322 - Fix checkpointing the torsiondrive state file

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#321 - Basic integration of the first fragmenter openff-fragmenter.

Pull Request - State: closed - Opened by bieniekmateusz over 2 years ago - 13 comments

#320 - Allow ANI to be used to calculate the hessian

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#319 - Offxml plugin

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#318 - Vsite error reduction factor

Issue - State: open - Opened by jthorton over 2 years ago
Labels: enhancement

#317 - Gaussian Input format

Issue - State: closed - Opened by howlfwq over 2 years ago - 10 comments
Labels: documentation

#316 - Parameters to offxmls

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#315 - Raise an error if the input is a complex

Issue - State: open - Opened by jthorton over 2 years ago
Labels: enhancement

#314 - Optimization always failed

Issue - State: closed - Opened by howlfwq over 2 years ago - 5 comments
Labels: bug

#313 - Vsite distance regularisation

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#312 - Write parameters to offxmls

Issue - State: closed - Opened by jthorton over 2 years ago - 1 comment

#311 - Sites angle symmetry update

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#310 - How to generate GROMACS format files

Issue - State: closed - Opened by howlfwq over 2 years ago - 6 comments
Labels: documentation

#309 - Fix missing alpha and beta when combining xmls

Pull Request - State: closed - Opened by jthorton over 2 years ago - 1 comment

#308 - Combine xmls with no targets

Pull Request - State: closed - Opened by jthorton over 2 years ago

#307 - XML combine CLI

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment
Labels: enhancement

#306 - XML combiner

Issue - State: closed - Opened by jthorton almost 3 years ago - 2 comments
Labels: enhancement, documentation

#305 - Torsion scan failing

Issue - State: closed - Opened by gwenwhite almost 3 years ago - 2 comments

#304 - Torsiondrive state file format is wrong

Issue - State: closed - Opened by jthorton almost 3 years ago - 1 comment
Labels: bug

#303 - Save all torsion values

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment

#302 - Fix g16 gradient parsing

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment

#301 - RdKit _CIPError Keyerror

Issue - State: closed - Opened by Ajaykhanna almost 3 years ago - 4 comments
Labels: documentation

#300 - Psi4 minimum version check

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 2 comments

#299 - update new 5b/d halogen parameters

Pull Request - State: closed - Opened by jthorton almost 3 years ago - 1 comment

#298 - Workflow Protocols

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#297 - Chargemol and ModSem fix

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#296 - Chargemol c-f package

Pull Request - State: closed - Opened by jthorton about 3 years ago - 1 comment

#295 - pdb -> file

Pull Request - State: closed - Opened by CRingrose94 about 3 years ago

#294 - Updated README.md with new CLI and install info.

Pull Request - State: closed - Opened by CRingrose94 about 3 years ago