From 73da0206b75c1b397d70d4196322af74c36c849c Mon Sep 17 00:00:00 2001
From: mikibonacci <mikibonacci@hotmail.it>
Date: Mon, 13 May 2024 08:52:23 +0000
Subject: [PATCH] Moving everything in the src folder.

---
 examples/silicon_dfpt/README.md                                 | 2 ++
 {aiida_koopmans => src/aiida_koopmans}/__init__.py              | 0
 {aiida_koopmans => src/aiida_koopmans}/calculations.py          | 0
 {aiida_koopmans => src/aiida_koopmans}/calculations/__init__.py | 0
 {aiida_koopmans => src/aiida_koopmans}/calculations/kcw.py      | 0
 {aiida_koopmans => src/aiida_koopmans}/calculations/kcw_old.py  | 0
 {aiida_koopmans => src/aiida_koopmans}/cli.py                   | 0
 {aiida_koopmans => src/aiida_koopmans}/data/__init__.py         | 0
 .../aiida_koopmans}/data/merge_wannier_files.ipynb              | 0
 {aiida_koopmans => src/aiida_koopmans}/data/utils.py            | 0
 {aiida_koopmans => src/aiida_koopmans}/helpers.py               | 0
 {aiida_koopmans => src/aiida_koopmans}/parsers.py               | 0
 {aiida_koopmans => src/aiida_koopmans}/parsers/__init__.py      | 0
 {aiida_koopmans => src/aiida_koopmans}/parsers/kcw.py           | 0
 14 files changed, 2 insertions(+)
 rename {aiida_koopmans => src/aiida_koopmans}/__init__.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/calculations.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/calculations/__init__.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/calculations/kcw.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/calculations/kcw_old.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/cli.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/data/__init__.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/data/merge_wannier_files.ipynb (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/data/utils.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/helpers.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/parsers.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/parsers/__init__.py (100%)
 rename {aiida_koopmans => src/aiida_koopmans}/parsers/kcw.py (100%)

diff --git a/examples/silicon_dfpt/README.md b/examples/silicon_dfpt/README.md
index 84ac56d..8d87b0e 100644
--- a/examples/silicon_dfpt/README.md
+++ b/examples/silicon_dfpt/README.md
@@ -1,6 +1,8 @@
 run the example via "koopmans si.json".
 delete the 'mode' input in the file to run the standard ASE Koopmans, or use the si_no_aiida.json version
 
+To run this examples, for now you need a particular pseudo family installed: `aiida-pseudo install pseudo-dojo -r FR -f upf`.
+
 ```bash
 conda activate codes #venv where I have installed the pw.x, pw2wannier90.x, kcw.x, wannier90, rsync
 export PARA_PREFIX="mpirun -np 8" 
diff --git a/aiida_koopmans/__init__.py b/src/aiida_koopmans/__init__.py
similarity index 100%
rename from aiida_koopmans/__init__.py
rename to src/aiida_koopmans/__init__.py
diff --git a/aiida_koopmans/calculations.py b/src/aiida_koopmans/calculations.py
similarity index 100%
rename from aiida_koopmans/calculations.py
rename to src/aiida_koopmans/calculations.py
diff --git a/aiida_koopmans/calculations/__init__.py b/src/aiida_koopmans/calculations/__init__.py
similarity index 100%
rename from aiida_koopmans/calculations/__init__.py
rename to src/aiida_koopmans/calculations/__init__.py
diff --git a/aiida_koopmans/calculations/kcw.py b/src/aiida_koopmans/calculations/kcw.py
similarity index 100%
rename from aiida_koopmans/calculations/kcw.py
rename to src/aiida_koopmans/calculations/kcw.py
diff --git a/aiida_koopmans/calculations/kcw_old.py b/src/aiida_koopmans/calculations/kcw_old.py
similarity index 100%
rename from aiida_koopmans/calculations/kcw_old.py
rename to src/aiida_koopmans/calculations/kcw_old.py
diff --git a/aiida_koopmans/cli.py b/src/aiida_koopmans/cli.py
similarity index 100%
rename from aiida_koopmans/cli.py
rename to src/aiida_koopmans/cli.py
diff --git a/aiida_koopmans/data/__init__.py b/src/aiida_koopmans/data/__init__.py
similarity index 100%
rename from aiida_koopmans/data/__init__.py
rename to src/aiida_koopmans/data/__init__.py
diff --git a/aiida_koopmans/data/merge_wannier_files.ipynb b/src/aiida_koopmans/data/merge_wannier_files.ipynb
similarity index 100%
rename from aiida_koopmans/data/merge_wannier_files.ipynb
rename to src/aiida_koopmans/data/merge_wannier_files.ipynb
diff --git a/aiida_koopmans/data/utils.py b/src/aiida_koopmans/data/utils.py
similarity index 100%
rename from aiida_koopmans/data/utils.py
rename to src/aiida_koopmans/data/utils.py
diff --git a/aiida_koopmans/helpers.py b/src/aiida_koopmans/helpers.py
similarity index 100%
rename from aiida_koopmans/helpers.py
rename to src/aiida_koopmans/helpers.py
diff --git a/aiida_koopmans/parsers.py b/src/aiida_koopmans/parsers.py
similarity index 100%
rename from aiida_koopmans/parsers.py
rename to src/aiida_koopmans/parsers.py
diff --git a/aiida_koopmans/parsers/__init__.py b/src/aiida_koopmans/parsers/__init__.py
similarity index 100%
rename from aiida_koopmans/parsers/__init__.py
rename to src/aiida_koopmans/parsers/__init__.py
diff --git a/aiida_koopmans/parsers/kcw.py b/src/aiida_koopmans/parsers/kcw.py
similarity index 100%
rename from aiida_koopmans/parsers/kcw.py
rename to src/aiida_koopmans/parsers/kcw.py