diff --git a/.gitignore b/.gitignore
index 38de5a9..5eb8003 100644
--- a/.gitignore
+++ b/.gitignore
@@ -10,6 +10,9 @@ release
*.chk
*.bak
*.sav
+.idea/
+*.iml
+*.xml
# Byte-compiled / optimized / DLL files
__pycache__/
diff --git a/.idea/Py_xDH.iml b/.idea/Py_xDH.iml
deleted file mode 100644
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+++ /dev/null
@@ -1,24 +0,0 @@
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deleted file mode 100644
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+++ /dev/null
@@ -1,7 +0,0 @@
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diff --git a/.idea/misc.xml b/.idea/misc.xml
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+++ /dev/null
@@ -1,7 +0,0 @@
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diff --git a/.idea/modules.xml b/.idea/modules.xml
deleted file mode 100644
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+++ /dev/null
@@ -1,8 +0,0 @@
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diff --git a/.idea/vcs.xml b/.idea/vcs.xml
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diff --git a/.idea/workspace.xml b/.idea/workspace.xml
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- 19
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\ No newline at end of file
diff --git a/.readthedocs.yml b/.readthedocs.yml
index 4e7eee0..f6190cd 100644
--- a/.readthedocs.yml
+++ b/.readthedocs.yml
@@ -7,12 +7,13 @@ submodules:
include: all
build:
- image: latest
+ image: ubuntu-22.04
+ apt_packages:
+ - pandoc
python:
version: 3.7
install:
- requirements: docs/requirements.yml
- system_packages: true
formats: [htmlzip]
diff --git a/README.md b/README.md
index 02c4a7b..89e7cba 100644
--- a/README.md
+++ b/README.md
@@ -2,7 +2,7 @@
**This project is under going code refactorization. Document code is currently not updated. Unrestricted and RI implementation is on-going.**
-**程序正在进行重构。其所对应的文档目前还没有更新。开窍层与 RI 实现目前还有待完善。**
+**程序正在进行重构。其所对应的文档目前还没有更新。开壳层与 RI 实现目前还有待完善。**
| | Badges |
| :------ | :------- |
diff --git a/docs/requirements.yml b/docs/requirements.yml
index c4edbbf..3ce3312 100644
--- a/docs/requirements.yml
+++ b/docs/requirements.yml
@@ -1,9 +1,9 @@
-numpy!=1.16
+numpy
scipy
jupyter
matplotlib
sphinx
nbsphinx
-nbconvert!=5.4
+nbconvert
sphinx_rtd_theme
sphinxcontrib-bibtex
diff --git a/docs/source/conf.py b/docs/source/conf.py
index 73fbe39..fd22ba4 100644
--- a/docs/source/conf.py
+++ b/docs/source/conf.py
@@ -180,5 +180,5 @@
"qcbasic/basic_rhf.bib",
"qcbasic/basic_b2plyp.bib",
"qcbasic/basic_xyg3.bib",
- "ref.bib",
+ # "ref.bib",
]
diff --git a/requirements.txt b/requirements.txt
index 804c231..ff06ba4 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -1,7 +1,5 @@
-pyscf>=1.7.1
-numpy!=1.16
+pyscf==2.5.0
opt_einsum
-scipy
jupyter
sphinx
nbsphinx