Devel 1.3.0#101
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kevinwenminion merged 97 commits intoJun 2, 2026
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Add cohesive energy function
Devel 1.2.0
Devel 1.2.0
Removed Argo installation instructions from README.
Devel 1.2.0 examples
- Introduced apex_task_status.json for tracking task states and exit codes. - Enhanced RunLAMMPS class to write detailed debug logs and classify exit codes. - Updated property and relaxation operations to check task statuses before rerunning. - Added utility functions for loading and checking task statuses. - Improved error handling and reporting for failed tasks. - Added tests for new task status functionalities and debugging outputs. - Updated setup.py to require Python 3.12. - Added example script for downloading finite temperature elastic data.
- Introduced new example for finite temperature elastic properties of FCC aluminum. - Added configuration files: global.json and param_joint.json for LAMMPS integration. - Included a frozen model binary for deep learning predictions. - Removed outdated POSCAR and download.py files from the example directory. - Implemented unit tests for the finite temperature elastic property and its reporting. - Enhanced error handling in workflow tests to support explicit UUID resolution. - Added retry logic in LAMMPS execution to handle header-only failures.
… Rui's change in change log; add monty in setup; translate gui_dev from Chinese to English and add few more words
…el-1.2.0 to devel-1.3.0
- Gruneisen.py: add full ABACUS FD path (_make_abacus_confs, _create_abacus_gruneisen_task, _build_abacus_task_infos, _ensure_abacus_volume_outputs, _attach_abacus_reference_energies); add VASP FD path (_create_vasp_displacement_*, _build_vasp_displacement_task_infos, _ensure_vasp_volume_outputs); write PRIMITIVE_AXES to setting.conf to keep phonopy_disp.yaml and band.conf consistent; fix _build_band_payload to tolerate dpdata- converted POSCAR files that pymatgen cannot parse via from_file - abacus_utils.py: fix poscar2stru to write to the given target path instead of always writing to ./STRU in the current directory - common_equi.py: skip Materials Project fetch when an ABACUS STRU already exists in the conf directory - tests/test_gruneisen.py: add unit tests for ABACUS FD and VASP FD make_confs and compute_lower paths Co-Authored-By: Claude Sonnet 4.6 <noreply@anthropic.com>
Devel 1.3.0
feat(gruneisen): add ABACUS and VASP finite-displacement Grüneisen support
…opy command format to ensure force constants and band structures are generated correctly.
Devel 1.3.0
Support Phonopy v4 for phonon calculation.
Codecov Report❌ Patch coverage is
Additional details and impacted files@@ Coverage Diff @@
## devel-1.3.0 #101 +/- ##
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+ Coverage 59.80% 68.57% +8.77%
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Files 60 102 +42
Lines 6973 19687 +12714
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+ Hits 4170 13501 +9331
- Misses 2803 6186 +3383 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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Improve coverage of pytest
Turn pytest to unitest
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