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[pre-commit.ci] pre-commit autoupdate #78

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[pre-commit.ci] pre-commit autoupdate #78

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e75099e
[pre-commit.ci] pre-commit autoupdate
pre-commit-ci[bot] Oct 7, 2024
b5d889b
[pre-commit.ci] auto fixes from pre-commit.com hooks
pre-commit-ci[bot] Oct 7, 2024
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16 changes: 8 additions & 8 deletions .pre-commit-config.yaml
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Original file line number Diff line number Diff line change
Expand Up @@ -6,40 +6,40 @@ ci:

repos:
- repo: https://github.com/psf/black
rev: 23.3.0
rev: 24.10.0
hooks:
- id: black-jupyter

- repo: https://github.com/pre-commit/pre-commit-hooks
rev: v4.4.0
rev: v5.0.0
hooks:
- id: check-yaml
- id: end-of-file-fixer
- id: trailing-whitespace

- repo: https://github.com/PyCQA/flake8
rev: 6.0.0
rev: 7.1.1
hooks:
- id: flake8

- repo: https://github.com/asottile/pyupgrade
rev: v3.4.0
rev: v3.17.0
hooks:
- id: pyupgrade
args: [--py38-plus]

- repo: https://github.com/PyCQA/autoflake
rev: v2.1.1
rev: v2.3.1
hooks:
- id: autoflake

- repo: https://github.com/pre-commit/mirrors-mypy
rev: v1.3.0
rev: v1.11.2
hooks:
- id: mypy

- repo: https://github.com/nbQA-dev/nbQA
rev: 1.7.0
rev: 1.8.7
hooks:
- id: nbqa-flake8
args: [--ignore=E402]
Expand All @@ -48,7 +48,7 @@ repos:
args: [--py38-plus]

- repo: https://github.com/kynan/nbstripout
rev: 0.6.1
rev: 0.7.1
hooks:
- id: nbstripout
args: [--drop-empty-cells, --keep-output]
20 changes: 10 additions & 10 deletions examples/Cubic Crystal Test.ipynb
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Expand Up @@ -2,7 +2,7 @@
"cells": [
{
"cell_type": "markdown",
"id": "f162d338",
"id": "0",
"metadata": {},
"source": [
"# Introduction\n",
Expand All @@ -15,7 +15,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "5f2426c3",
"id": "1",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -25,7 +25,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "ddfff8e3",
"id": "2",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -48,7 +48,7 @@
},
{
"cell_type": "markdown",
"id": "ee4ec4a6",
"id": "3",
"metadata": {},
"source": [
"The next cell just compiles data from Wikipedia. "
Expand All @@ -57,7 +57,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "8476d506",
"id": "4",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -134,7 +134,7 @@
},
{
"cell_type": "markdown",
"id": "039a4128",
"id": "5",
"metadata": {},
"source": [
"In the next cell, we generate an initial structure for all the phases. The cubic constant is set to an arbitrary value of 5 angstroms for all structures. It does not matter too much what you set it to, but it cannot be too large or it will result in isolated atoms due to the cutoffs used in m3gnet to determine bonds. We then call the Relaxer, which is the M3GNet universal IAP pre-trained on the Materials Project."
Expand All @@ -143,7 +143,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "2541aebf",
"id": "6",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -229,7 +229,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "8cdd6407",
"id": "7",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -240,7 +240,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "b71312dc",
"id": "8",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -1741,7 +1741,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "423e7893",
"id": "9",
"metadata": {},
"outputs": [
{
Expand Down
30 changes: 15 additions & 15 deletions examples/Relaxation of LiFePO4.ipynb
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Expand Up @@ -2,7 +2,7 @@
"cells": [
{
"cell_type": "markdown",
"id": "556686fe",
"id": "0",
"metadata": {},
"source": [
"# Introduction\n",
Expand All @@ -15,7 +15,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "5818a2b9",
"id": "1",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -25,7 +25,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "5e008446",
"id": "2",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -66,7 +66,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "0cc2e942",
"id": "3",
"metadata": {},
"outputs": [],
"source": [
Expand All @@ -84,7 +84,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "f8897c0e",
"id": "4",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -112,15 +112,15 @@
},
{
"cell_type": "markdown",
"id": "a9ede3fc",
"id": "5",
"metadata": {},
"source": [
"Note that the relaxation only took < 20s."
]
},
{
"cell_type": "markdown",
"id": "d1b355f7",
"id": "6",
"metadata": {},
"source": [
"The relaxation using the M3GNet universal IAP has brought the lattice parameters much closer to the original DFT ones and the coordinates are also within $10^{-3}$ of the original fractional coordinates."
Expand All @@ -129,7 +129,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "2abb1e07",
"id": "7",
"metadata": {},
"outputs": [
{
Expand All @@ -151,7 +151,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "1320a18b",
"id": "8",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -199,7 +199,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "15e61f60",
"id": "9",
"metadata": {},
"outputs": [
{
Expand All @@ -222,7 +222,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "96bd6e24",
"id": "10",
"metadata": {},
"outputs": [
{
Expand All @@ -245,7 +245,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "f1e46851",
"id": "11",
"metadata": {},
"outputs": [
{
Expand All @@ -267,7 +267,7 @@
},
{
"cell_type": "markdown",
"id": "a064bd17",
"id": "12",
"metadata": {},
"source": [
"# Phonon Band Structure and DOS\n",
Expand All @@ -278,7 +278,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "71339aa0",
"id": "13",
"metadata": {},
"outputs": [
{
Expand Down Expand Up @@ -324,7 +324,7 @@
{
"cell_type": "code",
"execution_count": null,
"id": "025d5dd9",
"id": "14",
"metadata": {},
"outputs": [
{
Expand Down
1 change: 0 additions & 1 deletion tasks.py
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Expand Up @@ -2,7 +2,6 @@
Pyinvoke tasks.py file for automating releases and admin stuff.
"""


import glob
import json
import os
Expand Down
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