Moving everything in the src folder.

mikibonacci · May 13, 2024 · 73da020 · 73da020
1 parent 2093945
commit 73da020
Show file tree

Hide file tree

Showing 14 changed files with 2 additions and 0 deletions.
diff --git 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 → src/aiida_koopmans/__init__.py b/aiida_koopmans/__init__.py → src/aiida_koopmans/__init__.py
diff --git a/aiida_koopmans/calculations.py → src/aiida_koopmans/calculations.py b/aiida_koopmans/calculations.py → src/aiida_koopmans/calculations.py
diff --git a/aiida_koopmans/calculations/__init__.py → src/aiida_koopmans/calculations/__init__.py b/aiida_koopmans/calculations/__init__.py → src/aiida_koopmans/calculations/__init__.py
diff --git a/aiida_koopmans/calculations/kcw.py → src/aiida_koopmans/calculations/kcw.py b/aiida_koopmans/calculations/kcw.py → src/aiida_koopmans/calculations/kcw.py
diff --git a/aiida_koopmans/calculations/kcw_old.py → src/aiida_koopmans/calculations/kcw_old.py b/aiida_koopmans/calculations/kcw_old.py → src/aiida_koopmans/calculations/kcw_old.py
diff --git a/aiida_koopmans/cli.py → src/aiida_koopmans/cli.py b/aiida_koopmans/cli.py → src/aiida_koopmans/cli.py
diff --git a/aiida_koopmans/data/__init__.py → src/aiida_koopmans/data/__init__.py b/aiida_koopmans/data/__init__.py → src/aiida_koopmans/data/__init__.py
diff --git a/...a_koopmans/data/merge_wannier_files.ipynb → ...a_koopmans/data/merge_wannier_files.ipynb b/...a_koopmans/data/merge_wannier_files.ipynb → ...a_koopmans/data/merge_wannier_files.ipynb
diff --git a/aiida_koopmans/data/utils.py → src/aiida_koopmans/data/utils.py b/aiida_koopmans/data/utils.py → src/aiida_koopmans/data/utils.py
diff --git a/aiida_koopmans/helpers.py → src/aiida_koopmans/helpers.py b/aiida_koopmans/helpers.py → src/aiida_koopmans/helpers.py
diff --git a/aiida_koopmans/parsers.py → src/aiida_koopmans/parsers.py b/aiida_koopmans/parsers.py → src/aiida_koopmans/parsers.py
diff --git a/aiida_koopmans/parsers/__init__.py → src/aiida_koopmans/parsers/__init__.py b/aiida_koopmans/parsers/__init__.py → src/aiida_koopmans/parsers/__init__.py
diff --git a/aiida_koopmans/parsers/kcw.py → src/aiida_koopmans/parsers/kcw.py b/aiida_koopmans/parsers/kcw.py → src/aiida_koopmans/parsers/kcw.py