Devel 1.3.0#101
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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
Devel 1.3.0 gamma surface
…_T fixes; report improvements
- Annealing (LAMMPS):
* Add optional cal_setting.template_in to use user-provided in.lammps verbatim (TiAl-style template copying).
* Programmatic generator switched to TiAl-style stable outputs:
- variables after thermo_style: N=step, Temp, pote, Etotal, Press, Vatom=vol/count(all)
- RDF: compute myRDF all rdf cutoff
- ramp: fix rdf_ramp + fix ave_heat (heating_interval.dat), paired unfix/undump
- cool: fix rdf_cool + fix ave_cool (cooling_interval.dat), paired unfix/undump
- holding: multi-quoted then-commands (no semicolons)
* Avoid immediate substitution issues; use ave/time with v_ variables.
- Lat_param_T: include temp in thermo_style; velocity boost; iso pressure; derive N_freq; compute c/a.
- Reporter: static report includes Lat_param_T table+plot; adds annealing artifact presence table.
Note: examples/ changes intentionally not included per project policy.
- 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 - Removed outdated POSCAR and download.py files from the example directory.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 +/- ##
===============================================
- Coverage 59.80% 59.03% -0.77%
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Files 60 99 +39
Lines 6973 18580 +11607
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+ Hits 4170 10969 +6799
- Misses 2803 7611 +4808 ☔ View full report in Codecov by Sentry. 🚀 New features to boost your workflow:
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