SCM-NV/nano-qmflows issues and pull requests

#397 - Bump codecov/codecov-action from 3 to 4

Pull Request - State: open - Opened by dependabot[bot] 5 months ago
Labels: dependencies

#396 - Bump actions/setup-python from 4 to 5

Pull Request - State: open - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies

#395 - Bump actions/upload-artifact from 3 to 4

Pull Request - State: open - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies

#394 - Bump actions/download-artifact from 3 to 4

Pull Request - State: open - Opened by dependabot[bot] 6 months ago - 1 comment
Labels: dependencies

#393 - BUG: Fix various input parsing bugs related to the distributed jobs

Pull Request - State: closed - Opened by BvB93 9 months ago - 1 comment
Labels: bug

#392 - BUG: Fix `cell_angles` being unable to accept `None`

Pull Request - State: closed - Opened by BvB93 9 months ago - 1 comment
Labels: bug

#391 - Bump docker/setup-qemu-action from 2 to 3

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies

#390 - Bump actions/checkout from 3 to 4

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies

#389 - Bump pypa/cibuildwheel from 2.15 to 2.16

Pull Request - State: closed - Opened by dependabot[bot] 9 months ago - 1 comment
Labels: dependencies

#388 - Bump pypa/cibuildwheel from 2.14 to 2.15

Pull Request - State: closed - Opened by dependabot[bot] 10 months ago - 1 comment
Labels: dependencies

#387 - MAINT: Pin numpy to <2.0, fix docs and add scripts/ annotations

Pull Request - State: closed - Opened by BvB93 11 months ago - 1 comment

#386 - Bump pypa/cibuildwheel from 2.13 to 2.14

Pull Request - State: closed - Opened by dependabot[bot] 11 months ago - 1 comment
Labels: dependencies

#385 - DEP: Remove deprecated pkg_resources API

Pull Request - State: closed - Opened by BvB93 about 1 year ago - 1 comment

#384 - how to run on a hpc where cp2k is submitted with a schedular

Issue - State: closed - Opened by xueyongshef about 1 year ago
Labels: help wanted

#383 - Bump pypa/cibuildwheel from 2.13.0 to 2.13.1

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago - 1 comment
Labels: dependencies

#382 - Bump pypa/cibuildwheel from 2.12.3 to 2.13.0

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago - 1 comment
Labels: dependencies

#381 - MAINT: Migrate from setup.cfg to pyproject.toml

Pull Request - State: closed - Opened by BvB93 about 1 year ago - 1 comment

#380 - Bump pypa/cibuildwheel from 2.12.1 to 2.12.3

Pull Request - State: closed - Opened by dependabot[bot] about 1 year ago - 1 comment
Labels: dependencies

#379 - BUG: Remove references to a removed function in the IDOS workflow

Pull Request - State: closed - Opened by BvB93 about 1 year ago - 1 comment
Labels: bug

#378 - ENH: Use dataclasses for storing nanoqm settings and drop Python 3.7 support

Pull Request - State: closed - Opened by BvB93 over 1 year ago
Labels: enhancement

#377 - CI: Cross-compile macos_arm64 wheels

Pull Request - State: closed - Opened by BvB93 almost 2 years ago - 1 comment
Labels: enhancement

#376 - MAINT: Move the python-based components of `compute_integrals.cc` to a new file

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#375 - BUG: Fix the active space for unrestricted calculations

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment
Labels: bug

#374 - BUG: `active_space` is poorly defined for unrestricted calculations

Issue - State: closed - Opened by BvB93 about 2 years ago
Labels: bug

#373 - TST: Add tests for CITATION.cff and version

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#372 - MAINT: Add minimum version to runtime/build dependencies

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#371 - ENH: Replace pybind11 with the python + numpy C-api

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#370 - BLD: Add workflows for building linux aarch64 and macos x86_68 wheels

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#369 - MAINT: Ensure that libint and hdf5 licenses are only distributed in the wheels

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#368 - ENH: Add a workflow for creating manylinyx2014 wheels

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment
Labels: enhancement

#367 - test

Pull Request - State: closed - Opened by BvB93 about 2 years ago

#366 - TST: Expand the coupling and absorption spectrum tests

Pull Request - State: closed - Opened by BvB93 about 2 years ago

#365 - BLD: Bump the minimum qmflows version >=0.12.0

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#364 - TST: Add more tests for basis sets with multiple exponent sets

Pull Request - State: closed - Opened by BvB93 about 2 years ago - 1 comment

#363 - ENH: Allow the use of basis sets consisting of multiple exponent sets part 2/2

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 2 comments
Labels: enhancement

#362 - ENH: Allow the use of basis sets consisting of multiple exponent sets part 1/2

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment
Labels: enhancement

#361 - REL: Prepare for Nano-QMFlows 0.12.3

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#360 - BLD: Try to create nano-qmflows manylinux wheels

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#359 - BLD: Investigate whether conda can be removed as a hard requirement

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 2 comments

#358 - TYP,BLD: Update type annotations and formally set the minimum python version to >= 3.7

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#357 - BLD: Remove the upper version bound of noodles

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#356 - ENH: Add settings for manual choice of XC functionals for GGA, MGGA and hybrids

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 2 comments
Labels: enhancement

#355 - BUG: Ensure that the `-q` suffix is used when reading spherical atom shells

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment
Labels: bug

#354 - BUG: Always use the `-q` suffix when reading basis sets from .hdf5

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment
Labels: bug

#353 - ENH: Store basis set both with and without the `-q` prefix

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 2 comments
Labels: enhancement

#352 - MAINT: Lower atomic symbols whenever storing CP2K basis sets

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#351 - TST: Add more tests for `save_basis_to_hdf5`

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#350 - BUG: Do not hard-code the `BASIS_MOLOPT` coefficients in the .hdf5 file

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment
Labels: bug

#349 - REV: Reintroduce parsing of the `potential` and `basis` keys

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#348 - DOC: Fix readthedocs failing to generate library documentation

Pull Request - State: closed - Opened by BvB93 over 2 years ago

#347 - ENH: Add the `basis_file_name` and `potential_file_name` options

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment
Labels: enhancement

#346 - BUG: Do not overwrite explicit `basis_set_file_name` and `potential_file_name` CP2K settings

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment
Labels: bug

#345 - MAINT: Do not hard code basis set names for compution of the HOMO index

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#344 - MAINT: Use qmflows for parsing the `basis` and `potential` keys

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#343 - move the `potential` and `basis` keys to qmflows

Issue - State: closed - Opened by BvB93 over 2 years ago
Labels: enhancement

#342 - REL: Nano-QMFlows version bump: 0.12.1 -> 0.12.2

Pull Request - State: closed - Opened by BvB93 over 2 years ago

#341 - REL: Only distribute source files to pypi

Pull Request - State: closed - Opened by BvB93 over 2 years ago

#340 - REL: Release Nano-QMFlows 0.12.1

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#339 - REL: Release nano-qmflows 0.12.0

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#338 - Reading of molecular orbitals fails (on "Band")

Issue - State: closed - Opened by IndyduFosse over 2 years ago
Labels: bug

#337 - TST: Add tests using CP2K 8.2

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#336 - Reading molecular orbitals fails

Issue - State: closed - Opened by IndyduFosse over 2 years ago - 21 comments
Labels: bug

#335 - DOC: Fix a broken readthedocs link

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#334 - TST: Add tests for multiple GCC versions

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#333 - BLD,TST: Modernize CI and reduce the number of explictly to-be installed dependencies

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#332 - BLD: Bump the minimum PLAMS version to 1.5.1

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 1 comment

#331 - TST: Add tests for Python 3.10

Pull Request - State: closed - Opened by BvB93 over 2 years ago - 2 comments

#330 - Installation issue

Issue - State: closed - Opened by Ruudverkleij over 2 years ago - 14 comments
Labels: help wanted

#329 - Restart issue in derivative couplings with orbitals_type : 'both'

Issue - State: open - Opened by juliette1996 about 3 years ago
Labels: bug

#328 - Update write_slurm_script in distribute_jobs.py

Pull Request - State: closed - Opened by juliette1996 about 3 years ago - 1 comment

#327 - ENH: Use the new qmflows `UniqueSafeLoader` for loading .yaml files

Pull Request - State: closed - Opened by BvB93 about 3 years ago - 1 comment
Labels: enhancement

#326 - Docs absorption spectrum

Pull Request - State: closed - Opened by juliette1996 about 3 years ago

#325 - solve #324

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

#324 - Bug: Error when reading different molecular geometries

Issue - State: closed - Opened by felipeZ about 3 years ago
Labels: bug

#323 - Make cell parameters optional

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

#322 - Update single_points.rst

Pull Request - State: closed - Opened by iinfant76 about 3 years ago - 1 comment

#321 - Fix documentation

Pull Request - State: closed - Opened by juliette1996 about 3 years ago

#320 - Fix some test files and add single points, coop and ipr documentation

Pull Request - State: closed - Opened by juliette1996 about 3 years ago

#319 - Fix removeHDF5folders script

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

#318 - Energy unit!!

Issue - State: closed - Opened by elkandro over 3 years ago - 2 comments

#317 - removeHDF5

Issue - State: closed - Opened by GiuliaB93 over 3 years ago - 2 comments
Labels: bug

#316 - fix bug removing HDF5 groups

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#315 - Add XC functional parameters

Issue - State: closed - Opened by elkandro over 3 years ago - 2 comments
Labels: help wanted

#314 - run_workflow.py

Issue - State: closed - Opened by elkandro over 3 years ago - 4 comments
Labels: help wanted

#313 - convert_legacy_hdf5.py doesn't convert coefficients/eigenvalues/energy

Issue - State: closed - Opened by IndyduFosse over 3 years ago - 9 comments
Labels: help wanted

#312 - Update scheduleCoupling.py

Pull Request - State: closed - Opened by iinfant76 over 3 years ago - 1 comment

#311 - Update scheduleCoupling.py

Pull Request - State: closed - Opened by iinfant76 over 3 years ago - 1 comment

#310 - add more tests

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#309 - Add more tests

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#308 - Replace Yaml FullLoader with SafeLoader

Issue - State: closed - Opened by felipeZ over 3 years ago - 2 comments
Labels: enhancement

#307 - Change IPR workflow to read new hdf5 layout

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#306 - IPR workflow uses previous HDF5 layout

Issue - State: closed - Opened by felipeZ over 3 years ago
Labels: bug

#305 - Dev

Pull Request - State: closed - Opened by felipeZ over 3 years ago

#304 - remove t_c_g.data file from basis path

Issue - State: closed - Opened by felipeZ over 3 years ago
Labels: bug

#303 - Add files via upload

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

#302 - don't raise error if scratch folder exists

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#301 - Change HDF5 storage layout

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment

#300 - CHange HDF5 Orbitals and multipole storage structure

Issue - State: closed - Opened by felipeZ over 3 years ago - 1 comment
Labels: enhancement

#299 - Allow to compute multipole matrices for unrestricted calculation

Pull Request - State: closed - Opened by felipeZ over 3 years ago - 1 comment
Labels: enhancement

#298 - fix slurm launch script

Pull Request - State: closed - Opened by felipeZ over 3 years ago

GitHub / SCM-NV/nano-qmflows issues and pull requests