Skip to content

Commit 1aa1c82

Browse files
kousuke-nakanokousuke-nakano
authored
Merge pull request #21 from kousuke-nakano/academeia-dev
docs: restructure and expand TurboRVB documentation
2 parents 8cc6583 + 3f7b882 commit 1aa1c82

134 files changed

Lines changed: 28890 additions & 4966 deletions

File tree

Some content is hidden

Large Commits have some content hidden by default. Use the searchbox below for content that may be hidden.

‎.github/workflows/build-test.yml‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -13,14 +13,14 @@ jobs:
1313
- name: Install and Setup Python
1414
uses: actions/setup-python@v3
1515
with:
16-
python-version: 3.8
17-
18-
- name: Install python dependencies
19-
run: pip install sphinx sphinx-rtd-theme
16+
python-version: 3.12
2017

2118
- name: Checkout the project repository
2219
uses: actions/checkout@v2
2320

21+
- name: Install python dependencies
22+
run: pip install -r requirements.txt
23+
2424
- name: Build the sphinx document.
2525
run: |
2626
make html

‎.github/workflows/deploy-doc.yml‎

Lines changed: 4 additions & 4 deletions
Original file line numberDiff line numberDiff line change
@@ -13,14 +13,14 @@ jobs:
1313
- name: Install and Setup Python
1414
uses: actions/setup-python@v3
1515
with:
16-
python-version: 3.8
17-
18-
- name: Install python dependencies
19-
run: pip install sphinx sphinx-rtd-theme
16+
python-version: 3.12
2017

2118
- name: Checkout the project repository
2219
uses: actions/checkout@v2
2320

21+
- name: Install python dependencies
22+
run: pip install -r requirements.txt
23+
2424
- name: Build the sphinx document.
2525
run: |
2626
make html

‎.gitignore‎

Lines changed: 3 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -139,3 +139,6 @@ file/
139139

140140
# editor backup files
141141
*~
142+
143+
# seperate csv files
144+
source/_static/csv/rvb/turborvb_namelist_*.csv

‎README.md‎

Lines changed: 1 addition & 2 deletions
Original file line numberDiff line numberDiff line change
@@ -9,8 +9,7 @@ The tutorials are deployed from [GitHub Pages](https://kousuke-nakano.github.io/
99

1010
This document includes ``TurboRVB``, ``TurboGenius``, and ``TurboWorkflows`` tutorials. Only reStructuredText files are distributed. Indeed, you should generate the HTML documents by yourself using `sphinx`. To generate the documents, first you should install the `sphinx` using pip module::
1111

12-
pip install sphinx
13-
pip install sphinx_rtd_theme
12+
pip install -r requirements.txt
1413

1514
The document can be built just by typing
1615

‎requirements.txt‎

Lines changed: 5 additions & 0 deletions
Original file line numberDiff line numberDiff line change
@@ -0,0 +1,5 @@
1+
Sphinx==9.1.0
2+
sphinx_rtd_theme==3.1.0
3+
linuxdoc==20240924
4+
sphinx-copybutton==0.5.2
5+
pandas==3.0.1

‎source/_sources/00installation/00installation.rst‎

Lines changed: 0 additions & 96 deletions
This file was deleted.

‎source/_sources/01turborvb_manual/00index.rst‎

Lines changed: 81 additions & 12 deletions
Original file line numberDiff line numberDiff line change
@@ -1,18 +1,87 @@
1-
TurboRVB manuals
2-
===========================================
1+
.. TurboRVB_manual documentation master file, created by
2+
sphinx-quickstart on Thu Jan 24 00:11:17 2019.
3+
You can adapt this file completely to your liking, but it should at least
4+
contain the root `toctree` directive.
5+
6+
TurboRVB manual
7+
======================================================
38

49
.. figure:: /_static/07logo/logo.png
5-
:width: 700px
10+
:width: 600px
11+
12+
Here are examples of various calculations with TurboRVB.
613

7-
.. toctree::
8-
:maxdepth: 2
14+
.. todo::
15+
16+
02_01Li-dimer (open, all-electron)
17+
- Calc_type:VMCopt, VMC and LRDMC
18+
- Ansatz:JSD, JsAGPs
19+
- AS basis_set:uncontracted XXX, hybrid
20+
- Jastrow basis_set: XXX
21+
22+
02_02Li-dimer (open, pseudo potential)
23+
- Calc_type:VMCopt, VMC
24+
- Ansatz:JSD
25+
- AS basis_set:uncontracted XXX, hybrid
26+
- Jastrow basis_set: XXX
27+
28+
03_01Diamond (PBC, pseudo-potential)
29+
- Calc_type:VMCopt, VMC, VMC-Force, Phonon
30+
- Ansatz:JSD
31+
- Twist:(pi pi pi) and 2*2*2 <- twist average
32+
- AS basis_set: XXX
33+
- Jastrow basis_set: XXX
934

10-
./01nutshell.rst
11-
./03wavefunction.rst
12-
./04DFT_driver.rst
13-
./05conversions.rst
14-
./06qmc_driver.rst
15-
./07tutorial/00index.rst
16-
./08wf_optimization/tutorial.rst
35+
03_02Diamond (PBC, all-electron)
36+
- Calc_type:VMCopt, VMC
37+
- Ansatz:JSD
38+
- Twist:(pi pi pi)
39+
- AS basis_set: XXX <- crystal19 basis set
40+
- Jastrow basis_set: XXX
41+
42+
04_01Hydrogen-chain (PBC, all-electron)
43+
- Calc_type:VMCopt, VMC.
44+
- Ansatz:JsAGPs
45+
- Twist:gamma
46+
- AS basis_set: XXX
47+
- Jastrow basis_set: XXX
48+
49+
05_01Graphene (PBC, pseudo-potential)
50+
- Calc_type:VMCopt, VMC
51+
- Ansatz:JsAGPs
52+
- Twist:3*3*1 <- twist average (phase attached, adiabatic expansion).
53+
- AS basis_set: XXX
54+
- Jastrow basis_set: XXX
55+
56+
06_01H2O molecule (Open, all-electron)
57+
- Calc_type:VMC LRDMC + electron density + spin density (S^2, Sz)
58+
- Ansatz:JSD, JsAGPs, JAGPu, JPf
59+
- AS basis_set:uncontraced XXX, hybrid
60+
- Jastrow basis_set:XXX
61+
62+
07_01H2O molecule (Open, all-electron)
63+
- Calc_type:VMC-Structural optimization (idyn=5)
64+
- Ansatz:JsAGPs
65+
- AS basis_set:XXX
66+
- Jastrow basis_set:XXX
67+
68+
08_01H2-liquid (PBC, all-electron)
69+
- Calc_type:FOLD (First-order Langevin Dynamics), SOLD (Second-order Langevin Dynamics),
70+
- Ansatz:JSD
71+
- AS basis_set:XXX
72+
- Jastrow basis_set:XXX
1773

74+
09_01zundel cation (PBC, all-electron)
75+
- Calc_type:PIOUD
76+
- Ansatz:JsAGPs
77+
- AS basis_set:XXX
78+
- Jastrow basis_set:XXX
1879

80+
81+
.. toctree::
82+
:maxdepth: 3
83+
84+
./getting_started/index.rst
85+
./tutorials/00index.rst
86+
./reference/index.rst
87+
./appendix/00index.rst

0 commit comments

Comments
 (0)