ispg-group aiidalab-ispg issues

ispg-group / aiidalab-ispg

ATMOSPEC: ab initio UV/vis spectroscopy for everyone

MIT License

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issues

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Update gecko

#243 danielhollas closed 1 week ago
0
Fix TrajectoryViewer + enable running CalcJob without RabbitMQ

#242 danielhollas closed 2 months ago
0
Opening workflow tree with 4000 samples does not work

#241 danielhollas opened 2 months ago
0
Bug report: Application crashed with TraitError

#240 danielhollas closed 2 months ago
1
Add Zenodo badge

#239 danielhollas closed 2 months ago
0
Bug report: Application crashed with InvalidRequestError

#238 danielhollas opened 2 months ago
0
Include conformer cross-sections in TSV download

#237 danielhollas closed 3 months ago
0
Feature: Downloading spectra of individual conformers

#236 danielhollas opened 3 months ago
0
Improve caching of ORCA jobs

#235 danielhollas opened 3 months ago
1
WIP: Add kill workflow button

#234 danielhollas opened 3 months ago
0
Bump the gha-dependencies group with 4 updates

#233 dependabot[bot] closed 4 months ago
0
Update ruff to 0.2.0

#232 danielhollas closed 5 months ago
0
Basic Wigner CLI

#231 danielhollas closed 4 months ago
0
Bump AWB to 2.1.0

#230 danielhollas opened 5 months ago
0
Fix spectrum weighting for MD-sampled geometries

#229 danielhollas closed 5 months ago
1
Enable pylint and pylint refactor rules

#228 danielhollas closed 8 months ago
0
Isort lint

#227 danielhollas closed 8 months ago
0
Skip no-commit-to-branch hook in CI

#226 danielhollas closed 8 months ago
0
Update linters

#225 danielhollas closed 8 months ago
1
WIP: More docs

#224 danielhollas opened 8 months ago
0
Guard against file truncation in CalcJobOutputFollower

#223 danielhollas opened 8 months ago
2
Documentation: infra improvements

#222 danielhollas opened 8 months ago
0
Install xtb and OpenMPI during app installation

#221 danielhollas closed 8 months ago
0
Add readthedocs and mkdocs config and docs stubs

#220 danielhollas closed 9 months ago
0
Surface errors and warnings from ORCA output

#219 danielhollas opened 10 months ago
0
Support SOS-MP2 and SCS-MP2

#218 danielhollas closed 10 months ago
0
Disallow Wigner sampling with EOM-CCSD

#217 danielhollas closed 11 months ago
0
Delayed loading of WorkChain selector widget

#216 danielhollas closed 11 months ago
0
Call load_profile in notebooks, don't rely on AWB

#215 danielhollas closed 11 months ago
0
Fixed typo in README.md

#214 yoricklassmann closed 11 months ago
3
Bug: Typo in README.md (profile configuration has unbalanced quotes)

#213 yoricklassmann closed 11 months ago
1
Bug: Typo in README.md (aiidalab-launch command 'profiles' not found)

#212 yoricklassmann closed 11 months ago
1
Conformer xtb pre-optimization assumes 0 charge, spinmult 1

#211 danielhollas opened 11 months ago
0
Fix MP2 opt in Optimization app

#210 danielhollas closed 1 year ago
0
Photolysis rate validation

#209 danielhollas closed 1 year ago
0
SpectrumWidget: Fix stick spectrum

#208 danielhollas closed 1 year ago
0
Load Workflow Tree in a background thread

#207 danielhollas closed 2 months ago
2
Implement worklow status bar properly

#206 danielhollas closed 1 year ago
0
Implement Workflow progress bar properly

#205 danielhollas closed 1 year ago
0
Thin OrcaExcitationWorkChain

#204 danielhollas closed 1 year ago
0
Add Wigner sampling to the Optimization App

#203 danielhollas opened 1 year ago
0
PhotolysisWidget: Validate photolysis rate constant value

#202 danielhollas closed 1 year ago
0
SpectrumWidget: Stick spectrum is buggy

#201 danielhollas closed 1 year ago
0
Do not show calcfunctions in workflow tree

#200 danielhollas closed 1 year ago
0
Spectrum fixes

#199 danielhollas closed 1 year ago
0
PhotolysisWidget: Use enum for flux type

#198 danielhollas closed 1 year ago
0
Remove disabled 2DDensity plot

#197 danielhollas closed 1 year ago
0
PhotolysisWidget: Minor cleanup

#196 danielhollas closed 1 year ago
0
Add photolysis rate widget

#195 danielhollas closed 1 year ago
0
Improve workchain selector header

#194 danielhollas closed 1 year ago
0