.gitignore
LICENSE
README.md
environment.yml
pyproject.toml
server.py
uv.lock
.github/workflows/autotest.yml
datasets/NiO.json
datasets/README_dataset.md
datasets/create_data.py
datasets/dataset.json
examples/google-adk/README.md
examples/google-adk/checkresult.py
examples/google-adk/evalsets/BCC-Fe.evalset.json
examples/google-adk/evalsets/Bader.evalset.json
examples/google-adk/evalsets/DOS_PDOS.evalset.json
examples/google-adk/evalsets/ELF.evalset.json
examples/google-adk/evalsets/EOS.evalset.json
examples/google-adk/evalsets/H2O.evalset.json
examples/google-adk/evalsets/MD.evalset.json
examples/google-adk/evalsets/MgO.evalset.json
examples/google-adk/evalsets/NaCl.evalset.json
examples/google-adk/evalsets/SCF.evalset.json
examples/google-adk/evalsets/abacus_prepare.evalset.json
examples/google-adk/evalsets/band.evalset.json
examples/google-adk/evalsets/charge_density_difference.evalset.json
examples/google-adk/evalsets/diamond.evalset.json
examples/google-adk/evalsets/elastic.evalset.json
examples/google-adk/evalsets/longchain.evalset.json
examples/google-adk/evalsets/phonon.evalset.json
examples/google-adk/evalsets/relax.evalset.json
examples/google-adk/evalsets/spin_density.evalset.json
examples/google-adk/evalsets/vacancy.evalset.json
examples/google-adk/evalsets/vibration.evalset.json
examples/google-adk/evalsets/work_function.evalset.json
examples/google-adk/strus/Al110.cif
examples/google-adk/strus/Al_fcc.cif
examples/google-adk/strus/Al_fcc_conventional.cif
examples/google-adk/strus/C-prim.STRU
examples/google-adk/strus/CO2.stru
examples/google-adk/strus/CoF3.cif
examples/google-adk/strus/CoPt3.STRU
examples/google-adk/strus/CsCl.cif
examples/google-adk/strus/CsPbI3.cif
examples/google-adk/strus/CuSO4.cif
examples/google-adk/strus/Fe_bcc.cif
examples/google-adk/strus/H2O.STRU
examples/google-adk/strus/MgO.STRU
examples/google-adk/strus/NaCl_rocksalt.cif
examples/google-adk/strus/NiO-opted.STRU
examples/google-adk/strus/O2.STRU
examples/google-adk/strus/Si-prim.STRU
quick_start/README.md
quick_start/agent.py
quick_start/prepare_abacusagent_env.py
quick_start/quick_start.sh
src/abacusagent/__init__.py
src/abacusagent/constant.py
src/abacusagent/create_template.py
src/abacusagent/env.py
src/abacusagent/google-adk-agent-template.py
src/abacusagent/init_mcp.py
src/abacusagent/main.py
src/abacusagent/prompt.py
src/abacusagent/version.py
src/abacusagent.egg-info/PKG-INFO
src/abacusagent.egg-info/SOURCES.txt
src/abacusagent.egg-info/dependency_links.txt
src/abacusagent.egg-info/entry_points.txt
src/abacusagent.egg-info/requires.txt
src/abacusagent.egg-info/top_level.txt
src/abacusagent/modules/__init__.py
src/abacusagent/modules/abacus.py
src/abacusagent/modules/bader.py
src/abacusagent/modules/band.py
src/abacusagent/modules/cube.py
src/abacusagent/modules/dos.py
src/abacusagent/modules/elastic.py
src/abacusagent/modules/eos.py
src/abacusagent/modules/md.py
src/abacusagent/modules/phonon.py
src/abacusagent/modules/pyatb.py
src/abacusagent/modules/relax.py
src/abacusagent/modules/scf.py
src/abacusagent/modules/structure_editor.py
src/abacusagent/modules/structure_generator.py
src/abacusagent/modules/symmetry.py
src/abacusagent/modules/tool_wrapper.py
src/abacusagent/modules/vacancy.py
src/abacusagent/modules/vibration.py
src/abacusagent/modules/work_function.py
src/abacusagent/modules/submodules/abacus.py
src/abacusagent/modules/submodules/bader.py
src/abacusagent/modules/submodules/band.py
src/abacusagent/modules/submodules/cube.py
src/abacusagent/modules/submodules/deeptb_tool.py
src/abacusagent/modules/submodules/dos.py
src/abacusagent/modules/submodules/elastic.py
src/abacusagent/modules/submodules/eos.py
src/abacusagent/modules/submodules/jdos_pyatb.py
src/abacusagent/modules/submodules/md.py
src/abacusagent/modules/submodules/phonon.py
src/abacusagent/modules/submodules/pyatb.py
src/abacusagent/modules/submodules/relax.py
src/abacusagent/modules/submodules/scf.py
src/abacusagent/modules/submodules/structure_editor.py
src/abacusagent/modules/submodules/structure_generator.py
src/abacusagent/modules/submodules/vacancy.py
src/abacusagent/modules/submodules/vibration.py
src/abacusagent/modules/submodules/work_function.py
src/abacusagent/modules/util/__init__.py
src/abacusagent/modules/util/chemical_elements.py
src/abacusagent/modules/util/comm.py
src/abacusagent/modules/util/control.py
src/abacusagent/modules/util/cube_manipulator.py
src/abacusagent/modules/util/pyatb.py
src/abacusagent/modules/util/symmetry.py
tests/pytest.ini
tests/test_abacus.py
tests/test_dos.py
tests/test_work_function.py
tests/abacus/INPUT_LiFePO4_old
tests/abacus/INPUT_ref
tests/abacus/POSCAR
tests/abacus/STRU
tests/abacus/STRU_LiFePO4
tests/abacus/STRU_NiO_fixatom
tests/abacus/STRU_NiO_ref
tests/abacus/Si-sp/INPUT
tests/abacus/Si-sp/KPT
tests/abacus/Si-sp/STDOUTER
tests/abacus/Si-sp/STRU
tests/abacus/Si-sp/log
tests/abacus/Si-sp/metrics-ref.json
tests/abacus/Si-sp/OUT.Si/running_scf.log
tests/abacus/orb/As_gga_8au_100Ry_2s2p1d.orb
tests/abacus/orb/Ga_gga_9au_100Ry_2s2p2d.orb
tests/abacus/pp/As_ONCV_PBE-1.0.upf
tests/abacus/pp/Ga_ONCV_PBE-1.0.upf
tests/integrate_test/get_ref_result.py
tests/integrate_test/pytest.ini
tests/integrate_test/test_bader.py
tests/integrate_test/test_band.py
tests/integrate_test/test_dos.py
tests/integrate_test/test_elastic.py
tests/integrate_test/test_eos.py
tests/integrate_test/test_md.py
tests/integrate_test/test_phonon.py
tests/integrate_test/test_relax.py
tests/integrate_test/test_scf.py
tests/integrate_test/test_tool_wrapper.py
tests/integrate_test/test_vacancy_energy.py
tests/integrate_test/test_vibration.py
tests/integrate_test/test_work_function.py
tests/integrate_test/utils.py
tests/integrate_test/abacus_inputs_dirs/Al110/Al.upf
tests/integrate_test/abacus_inputs_dirs/Al110/Al_gga_8au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/Al110/INPUT_work_function
tests/integrate_test/abacus_inputs_dirs/Al110/STRU
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/Fe_ONCV_PBE-1.2.upf
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/Fe_gga_7au_100Ry_4s2p2d1f.orb
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/INPUT
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/INPUT_pw
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/INPUT_pw_nspin2_gammaonly
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/KPT
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/STRU_band
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/STRU_cell_relaxed
tests/integrate_test/abacus_inputs_dirs/Fe-BCC-prim/STRU_dos
tests/integrate_test/abacus_inputs_dirs/H2/H.upf
tests/integrate_test/abacus_inputs_dirs/H2/H_gga_6au_100Ry_2s1p.orb
tests/integrate_test/abacus_inputs_dirs/H2/INPUT
tests/integrate_test/abacus_inputs_dirs/H2/STRU_relaxed
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/Cl.upf
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/Cl_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/INPUT_nspin1
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/INPUT_nspin2
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/INPUT_pw_nspin1
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/KPT
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/Na.upf
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/Na_gga_10au_100Ry_4s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/STRU_bader
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/STRU_cubic_eos
tests/integrate_test/abacus_inputs_dirs/NaCl-prim/STRU_dos
tests/integrate_test/abacus_inputs_dirs/Si-prim/INPUT
tests/integrate_test/abacus_inputs_dirs/Si-prim/INPUT_pw
tests/integrate_test/abacus_inputs_dirs/Si-prim/KPT
tests/integrate_test/abacus_inputs_dirs/Si-prim/KPT_band
tests/integrate_test/abacus_inputs_dirs/Si-prim/STRU_band
tests/integrate_test/abacus_inputs_dirs/Si-prim/STRU_band_supercell
tests/integrate_test/abacus_inputs_dirs/Si-prim/STRU_cell_relaxed
tests/integrate_test/abacus_inputs_dirs/Si-prim/STRU_no_relax_cell
tests/integrate_test/abacus_inputs_dirs/Si-prim/STRU_relax_cell
tests/integrate_test/abacus_inputs_dirs/Si-prim/STRU_scf
tests/integrate_test/abacus_inputs_dirs/Si-prim/Si_ONCV_PBE-1.0.upf
tests/integrate_test/abacus_inputs_dirs/Si-prim/Si_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/INPUT
tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/STRU_cell_relaxed
tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/Si.upf
tests/integrate_test/abacus_inputs_dirs/Si-prim-elastic/Si_gga_7au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/ZnO/INPUT
tests/integrate_test/abacus_inputs_dirs/ZnO/O.upf
tests/integrate_test/abacus_inputs_dirs/ZnO/O_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/ZnO/STRU
tests/integrate_test/abacus_inputs_dirs/ZnO/Zn_ONCV_PBE_FR-1.0.upf
tests/integrate_test/abacus_inputs_dirs/ZnO/Zn_gga_9au_150Ry_4s2p2d1f.orb
tests/integrate_test/abacus_inputs_dirs/ZnO0001/INPUT_work_function
tests/integrate_test/abacus_inputs_dirs/ZnO0001/O.upf
tests/integrate_test/abacus_inputs_dirs/ZnO0001/O_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/ZnO0001/STRU
tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_ONCV_PBE_FR-1.0.upf
tests/integrate_test/abacus_inputs_dirs/ZnO0001/Zn_gga_9au_150Ry_4s2p2d1f.orb
tests/integrate_test/abacus_inputs_dirs/gamma-TiAl-P4mmm/Al.upf
tests/integrate_test/abacus_inputs_dirs/gamma-TiAl-P4mmm/Al_gga_8au_100Ry_2s2p1d.orb
tests/integrate_test/abacus_inputs_dirs/gamma-TiAl-P4mmm/INPUT
tests/integrate_test/abacus_inputs_dirs/gamma-TiAl-P4mmm/STRU
tests/integrate_test/abacus_inputs_dirs/gamma-TiAl-P4mmm/Ti_ONCV_PBE-1.2.upf
tests/integrate_test/abacus_inputs_dirs/gamma-TiAl-P4mmm/Ti_gga_7au_100Ry_4s2p2d1f.orb
tests/integrate_test/data/ref_results.json
tests/integrate_test/pp_orbs/Al.upf
tests/integrate_test/pp_orbs/Al_gga_8au_100Ry_2s2p1d.orb
tests/integrate_test/pp_orbs/Cl.upf
tests/integrate_test/pp_orbs/Cl_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/pp_orbs/Fe_ONCV_PBE-1.2.upf
tests/integrate_test/pp_orbs/Fe_gga_7au_100Ry_4s2p2d1f.orb
tests/integrate_test/pp_orbs/H.upf
tests/integrate_test/pp_orbs/H_gga_6au_100Ry_2s1p.orb
tests/integrate_test/pp_orbs/Na.upf
tests/integrate_test/pp_orbs/Na_gga_10au_100Ry_4s2p1d.orb
tests/integrate_test/pp_orbs/O.upf
tests/integrate_test/pp_orbs/O_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/pp_orbs/Si.upf
tests/integrate_test/pp_orbs/Si_ONCV_PBE-1.0.upf
tests/integrate_test/pp_orbs/Si_gga_6au_100Ry_2s2p1d.orb
tests/integrate_test/pp_orbs/Si_gga_7au_100Ry_2s2p1d.orb
tests/integrate_test/pp_orbs/Ti_ONCV_PBE-1.2.upf
tests/integrate_test/pp_orbs/Ti_gga_7au_100Ry_4s2p2d1f.orb
tests/integrate_test/pp_orbs/Zn_ONCV_PBE_FR-1.0.upf
tests/integrate_test/pp_orbs/Zn_gga_9au_150Ry_4s2p2d1f.orb
tests/plot_dos/INPUT
tests/plot_dos/STRU
tests/plot_dos/OUT.diamond/DOS1_smearing.dat
tests/plot_dos/OUT.diamond/Orbital
tests/plot_dos/OUT.diamond/PDOS
tests/plot_dos/OUT.diamond/running_nscf.log
tests/plot_dos/OUT.diamond/running_scf.log