gitlab.com / vibes-developers/vibes / commits
[FHI-vibes](https://vibes-developers.gitlab.io/vibes/): Vibrational simulations with python powered by ASE and FHI-aims.
| SHA | Message | Author | Date | Stats |
|---|---|---|---|---|
| b999e637 | merge Merge branch 'elena/patch-fix-symmetry' into 'master' | Thomas Purcell <p****t@a****u> | 9 days ago | |
| a12d1f94 | merge Merge branch 'elena/patch-fix-symmetry' of gitlab.com:gelzinyte/vibes into el... | elena <e****e@g****m> | 12 days ago | |
| 82cc5064 | Update MBDistribution temparature parameter for ase 3.29 | elena <e****e@g****m> | 12 days ago | |
| 9568faaa | Edit pyproject.toml | Thomas Purcell <p****t@a****u> | 19 days ago | |
| ef029311 | Bug fix: update constraint optimisation path to use . Add a unit tests; updat... | elena <e****e@g****m> | 19 days ago | |
| ae53cefd | merge Merge branch 'spectroscopy_update_docs_homepage' into 'master' | Thomas Purcell <p****t@a****u> | 3 months ago | |
| 65020d52 | Add spect to the feature list | Tom <p****t@a****u> | 3 months ago | |
| 69aa2a7f | Update README | Tom <p****t@a****u> | 3 months ago | |
| 8f589a0e | Update gitlab ci to update docs | Tom <p****t@a****u> | 3 months ago | |
| b64cbd71 | Update tutorials homepage to add Spectroscopy | Tom <p****t@a****u> | 3 months ago | |
| c6b4966c | merge Merge branch 'feature/spectroscopy' into 'master' | Thomas Purcell <p****t@a****u> | 3 months ago | |
| 79a7f665 | docs: remove experimental reference line from comparison plot | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 01afc51d | docs: Christians Comments. | Christoph Dähn <d****n@f****e> | 3 months ago | |
| b12749c5 | Remove leading newline from spectroscopy table header output | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 2173fafb | Add examples/spectroscopy/ with input files and 20 ps trajectories | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 7fb6ed1c | docs: update E' frequency reference in intro from 1350 to 1366 cm-1 (PBE/light) | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 9caff2f3 | docs: update example stick spectrum output blocks for light/111 settings | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 1bfa6237 | docs: move legend to upper left to avoid covering the peak | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 14447ded | docs: regenerate comparison figure with corrected legend label | Christoph Dähn <d****n@f****e> | 3 months ago | |
| e0acc493 | docs: clarify harmonic vs MD temperature treatment in comparison section | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 628a840c | docs: update spectroscopy tutorial for light basis / 111 cell; add download s... | Christoph Dähn <d****n@f****e> | 3 months ago | |
| 731a5fad | fix: ruff E501 and I001 in raman.py and output.py | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 59bf1bf7 | spectroscopy: auto-correct Berry-phase polarization branch jumps for MD and p... | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 380e2995 | docs: replace em dash with semicolon in HQC tutorial section | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 26445221 | spectroscopy: replace Bose factor with harmonic quantum correction for MD | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 4dba5e90 | Add pages to test tutorials | Tom Purcell <p****t@a****u> | 4 months ago | |
| c308afc4 | fix: recompute IR phonopy spectrum from stick data to avoid precision truncation | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 7a0d2624 | fix: relax IR activity assertion to allow silent modes | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 3f3428cd | refactor: run full-pipeline fixtures once per module in integration tests | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 0e71fda7 | style: fix minor issues in spectroscopy tests | Christoph Dähn <d****n@f****e> | 4 months ago | |
| ea9074bf | tests: add BN integration tests with real phonopy trajectories | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 8622e9c4 | tests: add phonopy spectroscopy parsing and derivative math tests | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 5929e5f5 | tests: add parsing and end-to-end tests for MD spectroscopy | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 90744d15 | tests: add unit tests for spectroscopy math functions | Christoph Dähn <d****n@f****e> | 4 months ago | |
| a9707876 | merge Merge branch 'fix/ci-pipeline-fixes' into 'master' | Thomas Purcell <p****t@a****u> | 4 months ago | |
| 0a7d491e | merge Merge branch 'master' into 'fix/ci-pipeline-fixes' | Thomas Purcell <p****t@a****u> | 4 months ago | |
| 5ee4420b | refactor: remove phonopy/raman.py shim, import directly from spectroscopy sub... | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 56816f49 | fix: resolve ruff linting errors in spectroscopy modules | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 0e279fae | docs: fix spectroscopy tutorials - split phonopy, add figure, remove em-dashes | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 6a3e05de | docs: rewrite spectroscopy tutorial to cover both harmonic and MD approaches | Christoph Dähn <d****n@f****e> | 4 months ago | |
| dd6ed694 | Add MD-based Raman and IR spectroscopy via autocorrelation | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 496df2d2 | Fix get_number_of_atoms() removed in phonopy 3.5.1 | Christoph Dähn <d****n@f****e> | 4 months ago | |
| eead574e | ci: pin phono3py<4 to avoid OOM and symfc memory overhead | Christoph Dähn <d****n@f****e> | 4 months ago | |
| f2e1137f | test(fireworks): reduce phonopy supercell to avoid OOM in CI | Christoph Dähn <d****n@f****e> | 4 months ago | |
| feae837d | fix: use phonon.save() instead of PhonopyYaml for phonopy 4.x compatibility | Christoph Dähn <d****n@f****e> | 4 months ago | |
| f1dba304 | fix: numpy 2.0 trapz removal and phonopy 3.x PhonopyYaml API | Christoph Dähn <d****n@f****e> | 4 months ago | |
| f8ca5e8b | Fix CI failures for Python 3.12, ASE 3.28, Pandas 3.0, SciPy 1.17, Phonopy 4.0 | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 2518533d | Add combined Raman+IR spectroscopy tutorial docs; update nav | Christoph Dähn <d****n@f****e> | 4 months ago | |
| c9f37049 | Refactor Raman into phonopy/spectroscopy subpackage; add IR intensities | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 763081a2 | Add Raman spectroscopy tutorial and theory documentation | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 98daaa0b | merge Merge branch 'fix/ase-323-compatibility' into 'master' | Thomas Purcell <p****t@a****u> | 4 months ago | |
| 0d5f7e05 | Fix phonopy 3.5.1: replace removed PhonopyYaml.set_phonon_info() with phonon.... | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 9940c29d | Fix ASE 3.23+: move ExpCellFilter import from ase.constraints to ase.filters | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 2e35e1d0 | Fix ruff errros | Tom Purcell <p****t@a****u> | 4 months ago | |
| 94c4e926 | Add non-resonant powder-averaged Raman intensities via DFPT | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 67fc07f6 | Fix ASE 3.23+ compatibility: move stress imports and phonopy factor | Christoph Dähn <d****n@f****e> | 4 months ago | |
| 24c0a8ab | merge Merge branch 'update_dependencies' into 'master' | Thomas Purcell <p****t@a****u> | 10 months ago | |
| c586491a | Update python and spglib version depencency | Surefire618 <z****8@g****m> | 10 months ago | |
| 2270498f | Fix no ase config file error | Tom Purcell <p****t@a****u> | 10 months ago | |
| a07ddb91 | Update files for phono3py/phonopy version control and fix fw error | Tom Purcell <p****t@a****u> | 10 months ago | |
| cac3521d | Update tests for new versioning control | Tom Purcell <p****t@a****u> | 10 months ago | |
| 7fa46dc7 | update version control | Tom Purcell <p****t@a****u> | 10 months ago | |
| c8d9dc24 | merge Merge branch 'fix_phonon_factor' into 'master' | Thomas Purcell <p****t@a****u> | 12 months ago | |
| f4b5c563 | Update phonopy API Phonopy.get_supercells_with_displacements() to Phonopy.sup... | Surefire618 <z****8@g****m> | 12 months ago | |
| 2f0166da | Update phonopy API Phonopy.get_supercells_with_displacements() to Phonopy.sup... | Surefire618 <z****8@g****m> | 12 months ago | |
| 08ccdf82 | Fix get_phonon_dos_fp function | Surefire618 <z****8@g****m> | 12 months ago | |
| 785857ba | Fix linting issues | Surefire618 <z****8@g****m> | 12 months ago | |
| 326eed16 | Limit phonopy>=2.43.2 | Surefire618 <z****8@g****m> | 12 months ago | |
| 164b0081 | Add phonopy and phono3py version limit | Surefire618 <z****8@g****m> | about 1 year ago | |
| 63594f9b | Set phonopy<2.41.0 due to deprecated function issue in Phonopy.phonon.animati... | Surefire618 <z****8@g****m> | about 1 year ago | |
| 7fbe47bf | Fix deprecated functions get_sth() to sth attribute, since Phonopy 2.10.0 | Surefire618 <z****8@g****m> | about 1 year ago | |
| 746dc992 | Update is deprecated. Use since Phonopy 2.0 | Surefire618 <z****8@g****m> | about 1 year ago | |
| 7aa9c2c2 | Fix linting issues | Surefire618 <z****8@g****m> | about 1 year ago | |
| 33ef8bfb | Fix phonon._factor due to Phonopy 2.38.2 update | Surefire618 <z****8@g****m> | about 1 year ago | |
| 940a8f03 | merge Merge branch 'bs_with_eigenvec' into 'master' | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| 769c2ad4 | support eigenvector in phonon band | Minye Zhang <m****m@g****m> | over 1 year ago | |
| c59ae985 | merge Merge branch 'update_deps' into 'master' | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| 38299f88 | merge Merge branch 'master' into 'update_deps' | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| c9216248 | merge Merge branch 'fix_greenkubo_test' into 'master' | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| 48c181fb | update dependencies | Tom Purcell <p****t@a****u> | over 1 year ago | |
| cafad95f | Update greenkubo pytest data for Phonopy>=2.23 (Due to Phonopy>=2.23 enforcin... | Surefire618 <z****8@g****m> | over 1 year ago | |
| 2b4c3760 | merge Merge branch 'revert-14c646c4' into 'master' | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| 13721eb7 | fix typo | Tom Purcell <p****t@a****u> | over 1 year ago | |
| 499acb55 | Remove get_gk_dataset test that filed for some reason | Tom Purcell <p****t@a****u> | over 1 year ago | |
| 22412e9b | fix lint errors | Tom Purcell <p****t@a****u> | over 1 year ago | |
| cfd8a530 | Revert "Merge branch 'ase_3_24' into 'master'" | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| 14c646c4 | merge Merge branch 'ase_3_24' into 'master' | Thomas Purcell <p****t@a****u> | over 1 year ago | |
| 4765b29c | Fix converters here | Tom Purcell <p****t@a****u> | over 1 year ago | |
| 0ed3d679 | Update greenkubo pytest data for Phonopy>=2.23 (Due to Phonopy>=2.23 enforcin... | Surefire618 <z****8@g****m> | over 1 year ago | |
| 9cc36131 | add ase_config to script | Tom Purcell <p****t@a****u> | over 1 year ago | |
| 22ec3dcc | fix lint errrors | Tom Purcell <p****t@a****u> | over 1 year ago | |
| 3e719f5f | fix lint errors | Tom Purcell <p****t@a****u> | over 1 year ago | |
| 39dd6ddd | ASE 3.24 tests/interface update | Tom Purcell <p****t@a****u> | over 1 year ago | |
| a05e0b61 | merge Merge branch 'Update_installation_instructions' into 'master' | Thomas Purcell <p****t@a****u> | almost 2 years ago | |
| 7e080721 | Fix linting errors | Surefire618 <z****8@g****m> | almost 2 years ago | |
| 4054fa95 | Update installation instruction Prerequisites(Optional) for phono3py | Surefire618 <z****8@g****m> | almost 2 years ago | |
| 885967b6 | merge Merge branch 'pypi_release' into 'master' | Thomas Purcell <p****t@a****u> | almost 2 years ago | |
| cbafe2ab | Add Shuo as a maintainer | Surefire618 <z****8@g****m> | almost 2 years ago | |
| d836be91 | Update pyproject.toml for pypi release | Surefire618 <z****8@g****m> | almost 2 years ago | |
| 7bd493cd | merge Merge branch 'update_changelog_v1.1.0' into 'master' | Thomas Purcell <p****t@a****u> | almost 2 years ago |