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JaGeoJaGeo
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test fixing the linter again
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‎tutorials/phonon_workflow.ipynb

+1-3
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@@ -75,9 +75,7 @@
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"\n",
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"from atomate2.vasp.flows.phonons import PhononMaker\n",
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"\n",
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"job_store = JobStore(\n",
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" MemoryStore(), additional_stores={\"data\": MemoryStore()}\n",
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")\n",
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"job_store = JobStore(MemoryStore(), additional_stores={\"data\": MemoryStore()})\n",
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"si_structure = Structure.from_file(TEST_DIR / \"structures\" / \"Si.cif\")"
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]
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},

‎tutorials/qha_workflow.ipynb

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@@ -28,76 +28,48 @@
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"ref_paths = {\n",
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" \"phonon static 1/1\": \"Si_qha_2/phonon_static_1_1\",\n",
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" \"static\": \"Si_qha_2/static\",\n",
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" \"tight relax 1 EOS equilibrium relaxation\":\n",
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" \"Si_qha_2/tight_relax_1\",\n",
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" \"tight relax 2 EOS equilibrium relaxation\":\n",
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" \"Si_qha_2/tight_relax_2\",\n",
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" \"tight relax 1 deformation 0\":\n",
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" \"Si_qha_2/tight_relax_1_d0\",\n",
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" \"tight relax 1 deformation 1\":\n",
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" \"Si_qha_2/tight_relax_1_d1\",\n",
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" \"tight relax 1 deformation 2\":\n",
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" \"Si_qha_2/tight_relax_1_d2\",\n",
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" \"tight relax 1 deformation 3\":\n",
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" \"Si_qha_2/tight_relax_1_d3\",\n",
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" \"tight relax 1 deformation 4\":\n",
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" \"Si_qha_2/tight_relax_1_d4\",\n",
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" \"tight relax 1 deformation 5\":\n",
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" \"Si_qha_2/tight_relax_1_d5\",\n",
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" \"tight relax 2 deformation 0\":\n",
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" \"Si_qha_2/tight_relax_2_d0\",\n",
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" \"tight relax 2 deformation 1\":\n",
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" \"Si_qha_2/tight_relax_2_d1\",\n",
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" \"tight relax 2 deformation 2\":\n",
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" \"Si_qha_2/tight_relax_2_d2\",\n",
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" \"tight relax 2 deformation 3\":\n",
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" \"Si_qha_2/tight_relax_2_d3\",\n",
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" \"tight relax 2 deformation 4\":\n",
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" \"Si_qha_2/tight_relax_2_d4\",\n",
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" \"tight relax 2 deformation 5\":\n",
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" \"Si_qha_2/tight_relax_2_d5\",\n",
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" \"dft phonon static eos deformation 1\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_1\",\n",
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" \"dft phonon static eos deformation 2\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_2\",\n",
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" \"dft phonon static eos deformation 3\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_3\",\n",
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" \"dft phonon static eos deformation 4\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_4\",\n",
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" \"dft phonon static eos deformation 5\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_5\",\n",
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" \"dft phonon static eos deformation 6\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_6\",\n",
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" \"dft phonon static eos deformation 7\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_7\",\n",
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" \"dft phonon static 1/1 eos deformation 1\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_1\",\n",
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" \"dft phonon static 1/1 eos deformation 2\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_2\",\n",
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" \"dft phonon static 1/1 eos deformation 3\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_3\",\n",
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" \"dft phonon static 1/1 eos deformation 4\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_4\",\n",
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" \"dft phonon static 1/1 eos deformation 5\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_5\",\n",
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" \"dft phonon static 1/1 eos deformation 6\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_6\",\n",
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" \"dft phonon static 1/1 eos deformation 7\":\n",
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" \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_7\",\n",
31+
" \"tight relax 1 EOS equilibrium relaxation\": \"Si_qha_2/tight_relax_1\",\n",
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" \"tight relax 2 EOS equilibrium relaxation\": \"Si_qha_2/tight_relax_2\",\n",
33+
" \"tight relax 1 deformation 0\": \"Si_qha_2/tight_relax_1_d0\",\n",
34+
" \"tight relax 1 deformation 1\": \"Si_qha_2/tight_relax_1_d1\",\n",
35+
" \"tight relax 1 deformation 2\": \"Si_qha_2/tight_relax_1_d2\",\n",
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" \"tight relax 1 deformation 3\": \"Si_qha_2/tight_relax_1_d3\",\n",
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" \"tight relax 1 deformation 4\": \"Si_qha_2/tight_relax_1_d4\",\n",
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" \"tight relax 1 deformation 5\": \"Si_qha_2/tight_relax_1_d5\",\n",
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" \"tight relax 2 deformation 0\": \"Si_qha_2/tight_relax_2_d0\",\n",
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" \"tight relax 2 deformation 1\": \"Si_qha_2/tight_relax_2_d1\",\n",
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" \"tight relax 2 deformation 2\": \"Si_qha_2/tight_relax_2_d2\",\n",
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" \"tight relax 2 deformation 3\": \"Si_qha_2/tight_relax_2_d3\",\n",
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" \"tight relax 2 deformation 4\": \"Si_qha_2/tight_relax_2_d4\",\n",
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" \"tight relax 2 deformation 5\": \"Si_qha_2/tight_relax_2_d5\",\n",
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" \"dft phonon static eos deformation 1\": \"Si_qha_2/\"\n",
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" \"dft_phonon_static_eos_deformation_1\",\n",
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" \"dft phonon static eos deformation 2\": \"Si_qha_2/\"\n",
48+
" \"dft_phonon_static_eos_deformation_2\",\n",
49+
" \"dft phonon static eos deformation 3\": \"Si_qha_2/\"\n",
50+
" \"dft_phonon_static_eos_deformation_3\",\n",
51+
" \"dft phonon static eos deformation 4\": \"Si_qha_2/\"\n",
52+
" \"dft_phonon_static_eos_deformation_4\",\n",
53+
" \"dft phonon static eos deformation 5\": \"Si_qha_2/\"\n",
54+
" \"dft_phonon_static_eos_deformation_5\",\n",
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" \"dft phonon static eos deformation 6\": \"Si_qha_2/\"\n",
56+
" \"dft_phonon_static_eos_deformation_6\",\n",
57+
" \"dft phonon static eos deformation 7\": \"Si_qha_2/\"\n",
58+
" \"dft_phonon_static_eos_deformation_7\",\n",
59+
" \"dft phonon static 1/1 eos deformation 1\": \"Si_qha_2/\"\n",
60+
" \"dft_phonon_static_1_1_eos_deformation_1\",\n",
61+
" \"dft phonon static 1/1 eos deformation 2\": \"Si_qha_2/\"\n",
62+
" \"dft_phonon_static_1_1_eos_deformation_2\",\n",
63+
" \"dft phonon static 1/1 eos deformation 3\": \"Si_qha_2/\"\n",
64+
" \"dft_phonon_static_1_1_eos_deformation_3\",\n",
65+
" \"dft phonon static 1/1 eos deformation 4\": \"Si_qha_2/\"\n",
66+
" \"dft_phonon_static_1_1_eos_deformation_4\",\n",
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" \"dft phonon static 1/1 eos deformation 5\": \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_5\",\n",
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" \"dft phonon static 1/1 eos deformation 6\": \"Si_qha_2/\"\n",
70+
" \"dft_phonon_static_1_1_eos_deformation_6\",\n",
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" \"dft phonon static 1/1 eos deformation 7\": \"Si_qha_2/\"\n",
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" \"dft_phonon_static_1_1_eos_deformation_7\",\n",
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"}"
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]
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},

‎tutorials/tutorials.md

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(tutorials)=
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[comment]: # This file will be copied to the docs to help including the tutorials
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# Tutorials
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The section includes tutorials for workflows in atomate2.

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