Ecosyste.ms: Issues
An open API service for providing issue and pull request metadata for open source projects.
GitHub / SCM-NV/qmflows issues and pull requests
#308 - Bump codecov/codecov-action from 3 to 4
Pull Request -
State: open - Opened by dependabot[bot] 8 months ago
Labels: dependencies
#307 - Bump actions/upload-artifact from 3 to 4
Pull Request -
State: open - Opened by dependabot[bot] 9 months ago
- 1 comment
Labels: dependencies
#306 - Bump actions/setup-python from 4 to 5
Pull Request -
State: open - Opened by dependabot[bot] 9 months ago
- 1 comment
Labels: dependencies
#305 - TST: Enable tests for python 3.12
Pull Request -
State: closed - Opened by BvB93 12 months ago
- 1 comment
Labels: Tests
#304 - Bump actions/checkout from 3 to 4
Pull Request -
State: closed - Opened by dependabot[bot] 12 months ago
- 1 comment
Labels: dependencies
#303 - DOC: Fix documentation building
Pull Request -
State: closed - Opened by BvB93 about 1 year ago
- 1 comment
Labels: Documentation
#302 - BLD: Switch from setup.py to pyproject.toml
Pull Request -
State: closed - Opened by BvB93 about 1 year ago
- 1 comment
#301 - MAINT: General mainteance after the QMFlows 1.0.0b1 release
Pull Request -
State: closed - Opened by BvB93 over 1 year ago
- 1 comment
Labels: maintenance
#300 - ENH: QMFlows 1.0.0b1 release
Pull Request -
State: closed - Opened by BvB93 over 1 year ago
- 1 comment
Labels: enhancement
#299 - ENH: Add support for new CP2K potentials
Pull Request -
State: closed - Opened by BvB93 over 1 year ago
- 1 comment
Labels: enhancement
#298 - ENH: Add two new fields to CP2K MO named tuple
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#297 - TST: Redirect test stdout to the qmflows logger and re-enable sphinx tests
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: Tests
#296 - ENH: Make the CP2K orbital parser more robust for unrestricted calculations
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#295 - MAINT: Explicitly raise when the line with the number of orbitals doesn't have any actual orbitals
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
#294 - TST: Improve test coverage
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: Tests
#293 - MAINT, DEP: Restructure the various `qmflows` sub packages
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: maintenance
#292 - BUG: Remove MO padding when the requested MO range is larger than the number of available MOs
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: bug
#291 - ENH: Add support for parsing CP2K basis sets consisting of multiple exponent sets
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#290 - MAINT: Do not extract the CP2K version via `cp2k.popt --version`
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
#289 - BLD: Try removing the upper version bound of `pyparsing`
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 2 comments
#288 - DEP: Vendor a copy of `distutils.spawn.find_executable`
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
#287 - TST: Move linting checks to their own dedicated workflow
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: Tests
#286 - BLD: Remove the upper version bound of noodles
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
#285 - REV: Remove the `AtomBasisKey.alias` field again
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
#284 - BUG: Ensure that basis set coefficients are transposed
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: bug
#283 - ENH: Print the basis set name and line number whenever failing to read a CP2K basis set file
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#282 - ENH: Rework the CP2K basis set parser
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#281 - TST: Print the CP2K .out and .err files whenever a test job crashes
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: Tests
#280 - ENH: Add the generic `basis` and `potential` keys for CP2K
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#279 - ENH: Add `Result.__dir__`
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#278 - ENH: Add a frequency analysis template for CP2K
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: enhancement
#277 - TST: Add CP2K 9.1 tests
Pull Request -
State: closed - Opened by BvB93 over 2 years ago
- 1 comment
Labels: Tests
#276 - MAINT: Update `master` branch after release (0.11.0)
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: maintenance
#275 - REL: Release QMFlows 0.11.0
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#274 - MAINT: Recognize `Band gap` as a valid footer in the CP2K >=8.2 MOLog
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#273 - MAINT: Allow the CP2K executable to contain spaces
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#272 - MAINT: Make the CP2K >= 8.2 orbital parser more robust
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#271 - TST: Add a CI run for CP2K 8.2
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: Tests
#270 - BUG: Fixed an issue wherein `init_restart`/`InitRestart` could fail on consecutive calls
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: bug, Tests
#269 - TST: Fix the codecov coverage
Issue -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: Tests
#268 - TST: Add a dedicated CI run for slow jobs
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: Tests
#267 - TST: Check if `sudo apt update` shows new cp2k versions
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
#266 - MAINT: Make the regex pattern for finding the CP2K executable more robust
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#265 - BUG: Allow the `mpirun`/`srun` commands to have a prefix when parsing PLAMS .run files
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: bug
#264 - MAINT: Extract the CP2K version from the PLAMS .run file
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#263 - MAINT: Account for the different .MOLog structure of CP2K >= 8.2
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#262 - TST: List CP2K versions
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#261 - BUG: Account for the `MO|` prefix when reading orbitals in CP2K >= 8.2
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: bug
#260 - MAINT: Up the stacklevel of `Result.__getattr__` warnings
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#259 - TYP: Update type annotations
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#258 - BUG: Resolve `cp2k_mm` failing to parse `settings.executable`
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
Labels: bug
#257 - TST: Add tests for Python 3.10
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 2 comments
Labels: Tests
#256 - MAINT: Clean up the template and RDKit lazy loading
Pull Request -
State: closed - Opened by BvB93 almost 3 years ago
- 1 comment
#255 - TST: Re-enable the CP2K tests
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
Labels: Tests
#254 - BLD: Add a GitHub Actions workflow for automatic PyPi publishing
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
#253 - DOC: Build the readthedocs `epub` format instead of `pdf`
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
Labels: Documentation
#252 - DOC: Disable the RTD epub format
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
Labels: Documentation
#251 - DOC: Install `jupyter`-related dependencies via conda when building docs
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
Labels: Documentation
#250 - Re-enable the CP2K tests
Issue -
State: closed - Opened by BvB93 about 3 years ago
Labels: Tests
#249 - ENH: Make RDKit an optional dependency for python >= 3.7
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
Labels: enhancement
#248 - ENH: Add a generic keyword for the CP2K `GAL19` non-bonded forcefield
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
Labels: enhancement
#247 - REV: Reintroduce support for python 3.6
Pull Request -
State: closed - Opened by BvB93 about 3 years ago
- 1 comment
#246 - ENH: Ensure that the qmflows templates are always copied
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
Labels: enhancement
#245 - ENH: Add new `yaml` loaders with duplicate key checking
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
Labels: enhancement
#244 - MAINT: Remove the 2-digit restriction from CP2K cell parameters
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
#243 - Print CP2K cell parameters with more significant digits
Issue -
State: closed - Opened by felipeZ over 3 years ago
#242 - BUG: Fixed an issue where reading pressures could fail for cp2k <8.0
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 2 comments
Labels: bug
#241 - ENH: Add the new `pressure` generic property to `cp2k_mm`
Pull Request -
State: closed - Opened by BvB93 over 3 years ago
- 1 comment
Labels: enhancement
#240 - MAINT: Use `o_spline = 4` for all other `cp2k_mm` the templates
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
#239 - ENH: Add a template for cell optimization calculation
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#238 - ENH: Allow the generic `cell_parameters` keyword to take any array-like object
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#237 - ENH: Added the new `lattice` property to `CP2K_Result`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 2 comments
Labels: enhancement
#236 - ENH: Add 4 new properties to `CP2K_Result`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#235 - Fixed an issue where `CP2KMM_Result` did not inherit from `CP2K_Result`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
#233 - BUG: Fixed an issue where `Result.__getattr__` could fail
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 2 comments
Labels: bug
#232 - MAINT: Remove the cell parameters from the `cp2k_mm` templates
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
#231 - Do not use the CP2K `USE_ELEMENT_AS_KIND` keyword
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 3 comments
#230 - Add the `validate_output` keyword to `Package`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement
#229 - Relax the PLAMS version requirement
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
#228 - removed all the unused block_replace functionality
Pull Request -
State: closed - Opened by felipeZ almost 4 years ago
- 1 comment
#227 - ADF template default cause problems
Issue -
State: closed - Opened by felipeZ almost 4 years ago
- 3 comments
Labels: bug
#226 - Make `Package` instances compatible with `builtins.function`
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 4 comments
Labels: enhancement
#225 - Fix the `test_cp2k_singlepoint_mock` test
Issue -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: Tests
#224 - Fixed an issue where an `ResultWrapper` parameters were incorrectly ordered
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: bug
#223 - Add tests for python 3.9
Pull Request -
State: closed - Opened by BvB93 almost 4 years ago
- 11 comments
Labels: Tests
#222 - removed mocker from import
Pull Request -
State: closed - Opened by felipeZ almost 4 years ago
- 7 comments
#221 - Add tests for Python 3.9
Issue -
State: closed - Opened by BvB93 almost 4 years ago
- 1 comment
Labels: enhancement, Tests
#220 - Add tests for python 3.9
Issue -
State: closed - Opened by BvB93 almost 4 years ago
Labels: enhancement, Tests
#219 - Make mention of package-specific environment variables somewhere
Issue -
State: open - Opened by BvB93 almost 4 years ago
Labels: enhancement, Documentation
#218 - used either HOMO-LUMO or Fermi keywords to split cp2k orbitals
Pull Request -
State: closed - Opened by felipeZ almost 4 years ago
- 1 comment
#217 - Cp2k unrestricted
Pull Request -
State: closed - Opened by felipeZ almost 4 years ago
- 1 comment
#216 - Cp2k unrestricted
Pull Request -
State: closed - Opened by felipeZ almost 4 years ago
- 1 comment
#215 - check that the orbitals for unrestricted calculations is created
Pull Request -
State: closed - Opened by felipeZ about 4 years ago
- 1 comment
#214 - use the CP2K spin states information to parse the output
Pull Request -
State: closed - Opened by felipeZ about 4 years ago
- 1 comment
#213 - solve CP2K parsing issue
Pull Request -
State: closed - Opened by felipeZ about 4 years ago
- 1 comment
#212 - CP2K unordered molecular orbital coefficients
Issue -
State: closed - Opened by felipeZ about 4 years ago
#211 - Read alpha and beta orbitals from cp2k unrestricted calculations
Issue -
State: closed - Opened by felipeZ about 4 years ago
Labels: enhancement
#210 - improve cp2k error report
Pull Request -
State: closed - Opened by felipeZ about 4 years ago
- 1 comment
#209 - Improve CP2K parser error
Issue -
State: closed - Opened by felipeZ about 4 years ago
- 1 comment
#208 - setup of calling packages
Issue -
State: closed - Opened by houzf about 4 years ago
- 2 comments
Labels: help wanted