Skip to content

Commit 647e5bc

Browse files
JaGeoJaGeo
committed
final fix linting
1 parent afc820a commit 647e5bc

File tree

2 files changed

+53
-16
lines changed

2 files changed

+53
-16
lines changed

‎src/atomate2/common/utils.py

Lines changed: 0 additions & 1 deletion
Original file line numberDiff line numberDiff line change
@@ -77,7 +77,6 @@ def get_supercell_matrix(
7777
allow_orthorhombic=allow_orthorhombic,
7878
)
7979
transformation.apply_transformation(structure=structure)
80-
print(transformation.transformation_matrix.transpose().tolist())
8180
# matrix from pymatgen has to be transposed
8281
return transformation.transformation_matrix.transpose().tolist()
8382

‎tutorials/qha_workflow.ipynb

Lines changed: 53 additions & 15 deletions
Original file line numberDiff line numberDiff line change
@@ -56,20 +56,48 @@
5656
" \"Si_qha_2/tight_relax_2_d4\",\n",
5757
" \"tight relax 2 deformation 5\":\n",
5858
" \"Si_qha_2/tight_relax_2_d5\",\n",
59-
" \"dft phonon static eos deformation 1\": \"Si_qha_2/dft_phonon_static_eos_deformation_1\",\n",
60-
" \"dft phonon static eos deformation 2\": \"Si_qha_2/dft_phonon_static_eos_deformation_2\",\n",
61-
" \"dft phonon static eos deformation 3\": \"Si_qha_2/dft_phonon_static_eos_deformation_3\",\n",
62-
" \"dft phonon static eos deformation 4\": \"Si_qha_2/dft_phonon_static_eos_deformation_4\",\n",
63-
" \"dft phonon static eos deformation 5\": \"Si_qha_2/dft_phonon_static_eos_deformation_5\",\n",
64-
" \"dft phonon static eos deformation 6\": \"Si_qha_2/dft_phonon_static_eos_deformation_6\",\n",
65-
" \"dft phonon static eos deformation 7\": \"Si_qha_2/dft_phonon_static_eos_deformation_7\",\n",
66-
" \"dft phonon static 1/1 eos deformation 1\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_1\",\n",
67-
" \"dft phonon static 1/1 eos deformation 2\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_2\",\n",
68-
" \"dft phonon static 1/1 eos deformation 3\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_3\",\n",
69-
" \"dft phonon static 1/1 eos deformation 4\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_4\",\n",
70-
" \"dft phonon static 1/1 eos deformation 5\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_5\",\n",
71-
" \"dft phonon static 1/1 eos deformation 6\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_6\",\n",
72-
" \"dft phonon static 1/1 eos deformation 7\": \"Si_qha_2/dft_phonon_static_1_1_eos_deformation_7\",\n",
59+
" \"dft phonon static eos deformation 1\":\n",
60+
" \"Si_qha_2/\"\n",
61+
" \"dft_phonon_static_eos_deformation_1\",\n",
62+
" \"dft phonon static eos deformation 2\":\n",
63+
" \"Si_qha_2/\"\n",
64+
" \"dft_phonon_static_eos_deformation_2\",\n",
65+
" \"dft phonon static eos deformation 3\":\n",
66+
" \"Si_qha_2/\"\n",
67+
" \"dft_phonon_static_eos_deformation_3\",\n",
68+
" \"dft phonon static eos deformation 4\":\n",
69+
" \"Si_qha_2/\"\n",
70+
" \"dft_phonon_static_eos_deformation_4\",\n",
71+
" \"dft phonon static eos deformation 5\":\n",
72+
" \"Si_qha_2/\"\n",
73+
" \"dft_phonon_static_eos_deformation_5\",\n",
74+
" \"dft phonon static eos deformation 6\":\n",
75+
" \"Si_qha_2/\"\n",
76+
" \"dft_phonon_static_eos_deformation_6\",\n",
77+
" \"dft phonon static eos deformation 7\":\n",
78+
" \"Si_qha_2/\"\n",
79+
" \"dft_phonon_static_eos_deformation_7\",\n",
80+
" \"dft phonon static 1/1 eos deformation 1\":\n",
81+
" \"Si_qha_2/\"\n",
82+
" \"dft_phonon_static_1_1_eos_deformation_1\",\n",
83+
" \"dft phonon static 1/1 eos deformation 2\":\n",
84+
" \"Si_qha_2/\"\n",
85+
" \"dft_phonon_static_1_1_eos_deformation_2\",\n",
86+
" \"dft phonon static 1/1 eos deformation 3\":\n",
87+
" \"Si_qha_2/\"\n",
88+
" \"dft_phonon_static_1_1_eos_deformation_3\",\n",
89+
" \"dft phonon static 1/1 eos deformation 4\":\n",
90+
" \"Si_qha_2/\"\n",
91+
" \"dft_phonon_static_1_1_eos_deformation_4\",\n",
92+
" \"dft phonon static 1/1 eos deformation 5\":\n",
93+
" \"Si_qha_2/\"\n",
94+
" \"dft_phonon_static_1_1_eos_deformation_5\",\n",
95+
" \"dft phonon static 1/1 eos deformation 6\":\n",
96+
" \"Si_qha_2/\"\n",
97+
" \"dft_phonon_static_1_1_eos_deformation_6\",\n",
98+
" \"dft phonon static 1/1 eos deformation 7\":\n",
99+
" \"Si_qha_2/\"\n",
100+
" \"dft_phonon_static_1_1_eos_deformation_7\",\n",
73101
"}"
74102
]
75103
},
@@ -78,7 +106,17 @@
78106
"id": "3",
79107
"metadata": {},
80108
"source": [
81-
"This tutorial will make use of a quasi-harmonic workflow that allows to include volume-dependent anharmonicity into the calculation of phonon free energies. Please check out the paper by Togo to learn about the exact implementation as we will rely on Phonopy to perform the quasi-harmonic approximation. https://doi.org/10.7566/JPSJ.92.012001. At the moment, we perform harmonic free energy calculation along a volume curve to arrive at free energy-volume curves that are the starting point for the quasi-harmonic approximation."
109+
"This tutorial will make use of a quasi-harmonic workflow\n",
110+
" that allows to include volume-dependent anharmonicity \n",
111+
" into the calculation of phonon free energies.\n",
112+
" Please check out the paper by Togo to learn about the\n",
113+
"exact implementation as we will rely on Phonopy to perform the quasi-harmonic approximation.\n",
114+
" https://doi.org/10.7566/JPSJ.92.012001.\n",
115+
" At the moment, we perform harmonic free\n",
116+
" energy calculation along a volume curve\n",
117+
" to arrive at free energy-volume curves\n",
118+
" that are the starting point for the q\n",
119+
" uasi-harmonic approximation."
82120
]
83121
},
84122
{

0 commit comments

Comments
 (0)