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Fix typos
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gmatteo committed Oct 27, 2024
1 parent 6cdcb13 commit fc7531d
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8 changes: 4 additions & 4 deletions .github/workflows/tests.yml
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Expand Up @@ -18,7 +18,7 @@ jobs:
# This job tests that the CC works
test-and-jb-build:
# prevent this action from running on forks
#if: github.repository == 'abinit/abipy'
if: github.repository == 'abinit/abipy_book'
defaults:
run:
shell: bash -l {0} # enables conda/mamba env activation by reading bash profile
Expand All @@ -28,11 +28,11 @@ jobs:
matrix:
config:
- os: ubuntu-latest
python: '3.11'
python: '3.12'

runs-on: ${{ matrix.config.os }}
#env:
# PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}
env:
PMG_MAPI_KEY: ${{ secrets.PMG_MAPI_KEY }}

# Sets permissions of the GITHUB_TOKEN to allow deployment to GitHub Pages
permissions:
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2 changes: 2 additions & 0 deletions abipy_book/_config.yml
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Expand Up @@ -7,6 +7,7 @@
# Book settings
title : AbiPy Book # The title of the book. Will be placed in the left navbar.
author : M. Giantomassi and the AbiPy group # The author of the book
language: en
copyright : "2024" # Copyright year to be placed in the footer
logo : "images/abipy_logo.png" # A path to the book logo
# Patterns to skip when building the book. Can be glob-style (e.g. "*skip.ipynb")
Expand All @@ -22,6 +23,7 @@ execute:
#execute_notebooks: cache
#execute_notebooks: auto
execute_notebooks: force
timeout: 120 # Set the timeout to 120

# Define the name of the latex output file for PDF builds
latex:
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2 changes: 1 addition & 1 deletion abipy_book/abinit_input.md
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Expand Up @@ -289,7 +289,7 @@ inp.set_structure(abilab.Structure.from_mpid("mp-149"))
```

Remember to set the `PMG_MAPI_KEY` in ~/.pmgrc.yaml as described
[here](https://pymatgen.org/usage.html#setting-the-pmg-mapi-key-in-the-config-file).
[here](https://pymatgen.org/usage.html#setting-the-pmg_mapi_key-in-the-config-file)

+++

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12 changes: 6 additions & 6 deletions abipy_book/ddb.md
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Expand Up @@ -49,7 +49,7 @@ ddb = abilab.DdbFile.from_mpid("mp-1009129")
<hr>

Remember to set the `PMG_MAPI_KEY` in your ~/.pmgrc.yaml as described
[here](http://pymatgen.org/usage.html#setting-the-pmg-mapi-key-in-the-config-file).
[here](https://pymatgen.org/usage.html#setting-the-pmg_mapi_key-in-the-config-file)

## How to create a DdbFile object

Expand Down Expand Up @@ -362,15 +362,15 @@ Unfortunately, all the terms that are evaluated on the real-space FFT mesh
The error depends on several factors: the density of the FFT mesh,
pseudopotentials with hard model core charges, XC functional, etc.)
Note that it is not always possible to reduce the error to zero by just increasing the convergence parameters
but fortunately it is possible to restore the acoustic sum rule via the {{asr_anaddb}} input variable.
but fortunately it is possible to restore the acoustic sum rule via the {{asr@anaddb}} input variable.

One can easily compare the phonons bands obtained with different values of {{asr_anaddb}} with:
One can easily compare the phonons bands obtained with different values of {{asr@anaddb}} with:

```{code-cell}
asr_plotter = ddb.anacompare_asr()
```

This method invokes anaddb with different values of {{asr_anaddb}} and returns a plotter object
This method invokes anaddb with different values of {{asr@anaddb}} and returns a plotter object
we can call to compare the phonon band structures:

```{code-cell}
Expand All @@ -382,7 +382,7 @@ asr_plotter.combiplotly();
```

Now we can perform a similar test for the treatment of the non-analytical term in the $q \rightarrow 0$ limit.
We compute the phonon band dispersion for {{dipdip_anaddb} in [0, 1] and the compare the
We compute the phonon band dispersion for {{dipdip@anaddb} in [0, 1] and the compare the
results on the same figure with the commands:

```{code-cell}
Expand All @@ -404,7 +404,7 @@ in polar semiconductors.
The correct description of this long-range term without dipdip = 1
would require using an extremely dense q-point mesh in the DFPT calculation.

With {{dipdip_anaddb} = 1, on the other hand, we can model this long-range behavior in terms of a dipole-dipole
With {{dipdip@anaddb} = 1, on the other hand, we can model this long-range behavior in terms of a dipole-dipole
interaction involving the Born effective charges and the macroscopic dielectric tensor.
This allows us to decompose the full dynamical matrix into:

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2 changes: 1 addition & 1 deletion abipy_book/structure.md
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Expand Up @@ -67,7 +67,7 @@ structure = Structure.from_file(abidata.cif_file("si.cif"))
print(structure)
```

```{include} abidata_note.md
```{include} snippets/abidata_note.md
```

To read the structure from an Abinit netcdf file, use:
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1 change: 1 addition & 0 deletions requirements.txt
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Expand Up @@ -3,4 +3,5 @@ abipy
jupyter-book
graphviz
scikit-image
mp-api
#ghp-import

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