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70588c9
New files for documentation
rreho Jun 26, 2024
b2abd0c
Add tutorial lifetimes and python dependencies
rreho Jun 26, 2024
dd2d968
update doc
rreho Feb 5, 2025
fe57c6f
add jupyter-book option
rreho Feb 6, 2025
c4a25a7
updated git ignore
stevenbos123 Feb 6, 2025
1caf2e3
wip doc
rreho Feb 6, 2025
5253c2a
update doc
rreho Feb 6, 2025
c601ca3
update doc
rreho Feb 6, 2025
9bedb33
update doc
rreho Feb 6, 2025
7efb8a1
update doc
rreho Feb 7, 2025
0cf67f1
update doc
rreho Feb 7, 2025
6ee12e4
update doc wannier basis
rreho Feb 10, 2025
b0b4a99
updated doc
rreho Feb 9, 2025
909964b
update doc
rreho Feb 10, 2025
eb5241b
updated doc
rreho Mar 4, 2025
d69d3ff
exciton-phonon tutorial in documentation stage 0
stevenbos123 Mar 5, 2025
ae6ceee
BSE equation
stevenbos123 Mar 6, 2025
cda1e57
Merge pull request #26 from muralidhar-nalabothula/excitons
rreho Jul 11, 2025
cb0d71c
Merge branch 'master' into feature-documentation
rreho Jul 11, 2025
9256b2d
update gitignore
rreho Jul 11, 2025
d9cdcf6
update qurex-book
rreho Jul 13, 2025
650386d
update documentation
rreho Jul 14, 2025
aeecc24
update exc-ph tutorial
rreho Jul 16, 2025
c525765
add option to compute dipoles in a range
Jul 17, 2025
8007462
fix dipoles bugs
Jul 18, 2025
c8c9842
updated notebook
rreho Jul 18, 2025
fcb9d1f
adding new classes
Jul 18, 2025
141f622
update phys-exc-ph branch, it runs but outputs mismatch ref
Jul 19, 2025
698971b
update doc for units in LetzElPhCode, fixed some of relative units in…
Jul 20, 2025
5dc1d30
exc-ph hBN same results
Jul 21, 2025
e03e991
fix dtype in luminescence
Jul 21, 2025
dfa6c72
fix dtypes
Jul 21, 2025
00745a8
fix dtype in excitondb
Jul 21, 2025
f3f4d92
read_iq now complies with yambopy
Jul 21, 2025
5c6c79e
add check ph_eigenvectors already present
Jul 21, 2025
d905761
add acoustic mode check in read_iq
Jul 21, 2025
20dd5b8
restructured yambopy classes
Jul 21, 2025
7823042
update exciton_phonon notebook
rreho Jul 21, 2025
5406ee8
Merge branch 'master' into feature-documentation
rreho Jul 21, 2025
484f5e9
Merge branch 'feature-documentation' into phys-excph
rreho Jul 21, 2025
5446131
update authorship
rreho Jul 21, 2025
e206278
Merge pull request #27 from muralidhar-nalabothula/excitons
rreho Jul 21, 2025
58459f1
Merge branch 'phys-excph' of github.com:rreho/yambopy into phys-excph
rreho Jul 21, 2025
2e42026
update notebook and added iamge
rreho Jul 21, 2025
2fb4fa5
add comma in pyproject.toml
rreho Jul 21, 2025
6f08ea6
update pyproject for docs
rreho Jul 21, 2025
eb657ed
update links
rreho Jul 21, 2025
5530b75
update docs
rreho Jul 26, 2025
5e56ae0
replace Dmat
Jul 26, 2025
f56128a
update read wfdb
Jul 26, 2025
0f08780
add comments in exciont_matrix_elements
Jul 26, 2025
2eb7bfe
Cleanup ExcitonPhonon class for readability
Jul 26, 2025
058619d
update docstring in python files
rreho Jul 30, 2025
f83d9e9
update documentation
Aug 5, 2025
97c8937
updated notebook
rreho Aug 5, 2025
4ae16e1
fix small issu in test
Aug 5, 2025
96bb480
Merge branch 'phys-excph-symm' of https://github.com/rreho/yambopy in…
Aug 5, 2025
377ea74
update book
rreho Aug 5, 2025
e31d055
remove expand argument
rreho Aug 5, 2025
f1856ea
Merge branch 'phys-excph-symm' of github.com:rreho/yambopy into phys-…
rreho Aug 5, 2025
bdc4b55
fix bug YamboWFDB
rreho Aug 5, 2025
b21ba9c
update group theory codes and docs
Aug 6, 2025
37a03d4
Update book
rreho Aug 6, 2025
1d0229d
update notebook
Aug 6, 2025
bc770bc
WIP: add tests need to work on analyze_exciton_symmetry
Aug 6, 2025
34d33a6
First implementation of symmetries
Aug 6, 2025
16dc7ad
add tests
Aug 6, 2025
250e811
changed a default flag
Aug 6, 2025
41bb438
update book and scripts
Aug 6, 2025
b847ed5
Finalized implementation of exciton symmetry tools
Aug 6, 2025
540cf4c
update gitignore
Aug 6, 2025
4cd5dd6
update notebook
Aug 6, 2025
2903389
reverted change wfdb
Aug 6, 2025
f518ef4
Restructured the code in a modular fashion, defining a common base class
Aug 7, 2025
8c9ffd8
update book
Aug 7, 2025
a015977
Missing dependency
Aug 7, 2025
d50c139
enable reading ndb.BS_diago_Q legacy Q-point
Aug 7, 2025
425e0e9
Merge branch 'phys-excph-symm' of https://github.com/rreho/yambopy in…
Aug 7, 2025
a720c16
WIP: Found bug in luminescence
Aug 7, 2025
4f08ca0
fixed important bugs in luminescence
Aug 7, 2025
200a376
cleaning code
Aug 7, 2025
c0c0681
Generated interface with spgrep
Aug 8, 2025
db737d5
update docs
Aug 8, 2025
755ba6a
clean commit: spglib integrated and to bested, documentation present,…
Aug 9, 2025
51d0c0c
add warning for irrep not identified
Aug 9, 2025
c04288a
edit comments
Aug 9, 2025
7c242b8
merged spglib
Aug 10, 2025
a667439
update docs
Aug 10, 2025
ba3800b
revert back changes
Aug 11, 2025
7aaed69
enable symmetry classification and update docs
Aug 11, 2025
4afd34b
squash commits
rreho Aug 11, 2025
ae4601b
expand raman activity to all groups
rreho Aug 11, 2025
137afb2
fix prev commit
rreho Aug 11, 2025
e9464f3
introduce abstract geometry class
rreho Aug 29, 2025
78a266c
fix bug exph class related to k space plot
rreho Sep 16, 2025
8e2bad0
Merge branch 'phys-excph' into phys-excph-symm-spgrep-abstractgeom
rreho Sep 24, 2025
79b2d44
introduced abstract geometry on phys-exph
rreho Sep 24, 2025
8656b63
fix IO
rreho Sep 24, 2025
ac7929d
wip: merging
rreho Sep 24, 2025
3b9b7fb
merged
rreho Sep 24, 2025
3ae11bd
fix compatibility io with exciton_X_matelem
rreho Sep 24, 2025
fea4764
Merge branch 'bug-fixes' into phys-excph
rreho Sep 29, 2025
8fb5eed
fixes for merging
rreho Sep 29, 2025
10a36ea
fix bug in compute_luminescence_per_freq: fix numba and add direct PL…
rreho Oct 3, 2025
4061841
remove hard coded dipoles bands range
rreho Oct 3, 2025
2dd944d
convert to python indexing dipolesdb
rreho Oct 3, 2025
b5d5f0c
add direct term
rreho Oct 3, 2025
51a1b2a
added direct term
rreho Oct 3, 2025
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3 changes: 2 additions & 1 deletion .gitignore
Original file line number Diff line number Diff line change
Expand Up @@ -3,4 +3,5 @@ build
*.egg-info
dist
.DS_store
git.sh
docs/QuREX-book/_build/
.vscode/
2 changes: 1 addition & 1 deletion AUTHORS.md
Original file line number Diff line number Diff line change
Expand Up @@ -6,7 +6,7 @@ Project Authors
* Paleari, Fulvio, Istituto Nanoscienze (Italy)
* Molina-Sánchez, Alejandro, Universitat de València (Spain)
* Nalabothula, Muralidhar, University of Luxembourg (Luxembourg)
* Reho, Riccardo, Utrecht University (Netherlands)
* Reho, Riccardo, University of Luxembourg (Luxembourg)
* Bonacci, Miki, Paul Scherrer Institute (Switzerland)
* Castelo, José, Universitat de València (Spain)
* Cervantes-Villanueva, Jorge, Universitat de València (Spain)
Expand Down
6 changes: 6 additions & 0 deletions README.md
Original file line number Diff line number Diff line change
Expand Up @@ -64,6 +64,12 @@ Type `pip install yambopy`
#### Local installation from this repository (for latest patches)
Clone this repository in your local machine or cluster, enter the directory and type `pip install .`

#### Installation for developers
Enter the directory and type `pip install ".[dev]"`

#### Installation for QuREX-book
Enter the directory and type `pip install ".[docs]"`

#### More information
Follow the installation steps on the [Yambo wiki](https://wiki.yambo-code.eu/index.php/First_steps_in_Yambopy).

Expand Down
20 changes: 20 additions & 0 deletions docs/Makefile
Original file line number Diff line number Diff line change
@@ -0,0 +1,20 @@
# Minimal makefile for Sphinx documentation
#

# You can set these variables from the command line, and also
# from the environment for the first two.
SPHINXOPTS ?=
SPHINXBUILD ?= sphinx-build
SOURCEDIR = source
BUILDDIR = build

# Put it first so that "make" without argument is like "make help".
help:
@$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)

.PHONY: help Makefile

# Catch-all target: route all unknown targets to Sphinx using the new
# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
%: Makefile
@$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
73 changes: 73 additions & 0 deletions docs/QuREX-book/.gitignore
Original file line number Diff line number Diff line change
@@ -0,0 +1,73 @@
# Auto-generated API documentation (regenerated from source code)
content/api/

# Built documentation (generated by jupyter-book)
_build/
_autosummary/

# Sphinx build artifacts
.doctrees/
.buildinfo

# Python cache files
*.pyc
__pycache__/
*.pyo
*.pyd

# Jupyter notebook checkpoints
.ipynb_checkpoints/

# Temporary files
*.tmp
*.temp
*~

# OS files
.DS_Store
Thumbs.db

# IDE files
.vscode/
.idea/
*.swp
*.swo

# Deprecated scripts (old versions)
generate_comprehensive_api_docs.py

# Summary files (temporary documentation)
# Auto-generated API documentation (regenerated from source code)
content/api/

# Built documentation (generated by jupyter-book)
_build/
_autosummary/

# Sphinx build artifacts
.doctrees/
.buildinfo

# Python cache files
*.pyc
__pycache__/
*.pyo
*.pyd

# Jupyter notebook checkpoints
.ipynb_checkpoints/

# Temporary files
*.tmp
*.temp
*~

# OS files
.DS_Store
Thumbs.db

# IDE files
.vscode/
.idea/
*.swp
*.swo
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