From 2e0ad39ecbf09329bc0d4cab43adf0049e957e89 Mon Sep 17 00:00:00 2001
From: suyun <sylearn@foxmail.com>
Date: Sat, 28 Sep 2024 16:13:14 +0800
Subject: [PATCH] =?UTF-8?q?=E6=9B=B4=E6=96=B0=E9=A1=B9=E7=9B=AE=E6=96=87?=
=?UTF-8?q?=E6=A1=A3=E3=80=81=E5=AE=8C=E5=96=84=E6=8B=9F=E5=90=88=E7=A8=8B?=
=?UTF-8?q?=E5=BA=8F=E3=80=81=E6=96=B0=E5=A2=9E=E6=9D=90=E6=96=99=E7=AD=9B?=
=?UTF-8?q?=E9=80=89=E5=8A=9F=E8=83=BD=E3=80=81=E6=B7=BB=E5=8A=A0=E6=95=B0?=
=?UTF-8?q?=E6=8D=AE=E5=A4=84=E7=90=86=E6=A8=A1=E5=9D=97=E3=80=81=E6=96=B0?=
=?UTF-8?q?=E5=A2=9EShell=E8=84=9A=E6=9C=AC=E3=80=81=E9=85=8D=E7=BD=AE?=
=?UTF-8?q?=E6=96=87=E4=BB=B6=E5=92=8C=E5=88=9D=E5=A7=8B=E5=8C=96=E5=8F=8C?=
=?UTF-8?q?=E5=B1=82=E6=9D=90=E6=96=99=E7=BB=93=E6=9E=84=E7=94=9F=E6=88=90?=
=?UTF-8?q?=E9=A1=B9=E7=9B=AE?=
MIME-Version: 1.0
Content-Type: text/plain; charset=UTF-8
Content-Transfer-Encoding: 8bit
---
.env_template | 16 ++++++++--------
README.md | 20 ++++++++++----------
requirements.txt | 14 ++++++++++++++
3 files changed, 32 insertions(+), 18 deletions(-)
create mode 100644 requirements.txt
diff --git a/.env_template b/.env_template
index 1bfb73b..806f5b5 100644
--- a/.env_template
+++ b/.env_template
@@ -1,8 +1,8 @@
-# 鏉愭枡鏁版嵁搴撹矾寰�(鐩綍)
-MATERIAL_DATABASE_PATH=
-# 杩囨护鏉愭枡璺緞(鐩綍)
-FILTER_MATERIAL_PATH=
-# 鏍锋湰杩囨护鏉愭枡缁撴灉璺緞(txt)
-SAMPLE_FILTER_MATERIAL_RESULT=
-# 鏍锋湰杩囨护鏉愭枡璺緞(鐩綍)
-SAMPLE_FILTER_MATERIAL_PATH=
+MATERIAL_DATABASE_PATH= #鏉愭枡鏁版嵁搴撹矾寰�(鐩綍)
+FILTER_MATERIAL_PATH= #杩囨护鏉愭枡璺緞(鐩綍)
+SAMPLE_FILTER_MATERIAL_RESULT= #鏍锋湰杩囨护鏉愭枡缁撴灉璺緞(txt)
+SAMPLE_FILTER_MATERIAL_PATH= #鏍锋湰杩囨护鏉愭枡璺緞(鐩綍)
+#缁撴灉璺緞
+VASP_RESULT_PATH= #VASP缁撴灉璺緞(鐩綍)
+DATA_RESULT_PATH= #璁＄畻鏁版嵁璺緞(鐩綍)
+IMG_RESULT_PATH= #鍥剧墖璺緞(鐩綍)
diff --git a/README.md b/README.md
index eeaa657..c8ce2f1 100644
--- a/README.md
+++ b/README.md
@@ -5,18 +5,18 @@
## 鐩綍缁撴瀯
- `src/`
- - `format_dataset/`
- - `0-get_energy_data_all.py`
+ - `shell_script/`
+ - `main.sh`
+ - `cal_0-energy.sh`
+ - `dataset_process/`
+ - `generate-newdata.py`
+ - `get_vasp_cal_data.py`
+ - `utils/`
+ - `utils.py`
- `fit/`
+ - `fit-group-EPS.py`
- `utils/`
- - `3-fit-group-EPS.py`
- `utils.py`
- - `3-fit-group-EPS.py`
- - `filter_material/`
- - `b2_random_sample.py`
- - `b3_sample_structure.py`
- - `b1_relax_structure.py`
- - `a-filter_data.py`
- `.env`
## 瀹夎涓庨厤缃�
@@ -25,7 +25,7 @@
- 瀹夎渚濊禆鍖咃細`pip install -r requirements.txt`
2. **鐜鍙橀噺**
- - 鍦╜.env`鏂囦欢涓厤缃繀瑕佺殑鐜鍙橀噺锛屼緥濡傛暟鎹簱杩炴帴淇℃伅銆丄PI瀵嗛挜绛夈€�
+ - 鍦╜.env`鏂囦欢涓厤缃繀瑕佺殑鐜鍙橀噺銆�
## 浣跨敤璇存槑
1. **鏁版嵁闆嗘牸寮忓寲**
diff --git a/requirements.txt b/requirements.txt
new file mode 100644
index 0000000..5d3689a
--- /dev/null
+++ b/requirements.txt
@@ -0,0 +1,14 @@
+# 鍩烘湰渚濊禆
+numpy
+pandas
+scipy
+matplotlib
+
+# 鏁版嵁澶勭悊
+requests
+
+# 鎷熷悎鐩稿叧
+scikit-learn
+
+# 鐜绠＄悊
+python-dotenv
\ No newline at end of file
--
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