From 0253f09b44612368982caad2356d2b6180854db8 Mon Sep 17 00:00:00 2001
From: Jan Janssen <janssen@mpie.de>
Date: Mon, 16 Oct 2023 09:21:42 +0200
Subject: [PATCH] Some more fixes for converting from pyiron_contrib to
 pyiron_potentialfit

---
 .binder/environment.yml                                 | 1 -
 .ci_support/environment.yml                             | 1 -
 .ci_support/exclude                                     | 5 -----
 .coveragerc                                             | 4 ++--
 .gitattributes                                          | 2 +-
 MANIFEST.in                                             | 2 +-
 README.md                                               | 6 ++----
 docs/environment.yml                                    | 9 ---------
 pyiron_potentialfit/atomistics/job/trainingcontainer.py | 5 -----
 setup.cfg                                               | 6 +++---
 10 files changed, 9 insertions(+), 32 deletions(-)
 delete mode 100644 .ci_support/exclude

diff --git a/.binder/environment.yml b/.binder/environment.yml
index 319d7923..d9b02a3e 100644
--- a/.binder/environment.yml
+++ b/.binder/environment.yml
@@ -11,7 +11,6 @@ dependencies:
 - pyiron_atomistics =0.3.4
 - pyparsing =3.1.1
 - scipy =1.11.3
-- seaborn =0.13.0
 - python >= 3.10
 - lammps
 - nglview >=3.0.8
diff --git a/.ci_support/environment.yml b/.ci_support/environment.yml
index 313f407c..8515eb1c 100644
--- a/.ci_support/environment.yml
+++ b/.ci_support/environment.yml
@@ -11,4 +11,3 @@ dependencies:
 - pyiron_atomistics =0.3.4
 - pyparsing =3.1.1
 - scipy =1.11.3
-- seaborn =0.13.0
diff --git a/.ci_support/exclude b/.ci_support/exclude
deleted file mode 100644
index e4c8ae24..00000000
--- a/.ci_support/exclude
+++ /dev/null
@@ -1,5 +0,0 @@
-protocol_md_example.ipynb
-protocol_minimize_example.ipynb
-protocol_neb_example.ipynb
-protocol_tild_example.ipynb
-coscine_io.ipynb
diff --git a/.coveragerc b/.coveragerc
index c3357731..d1573b27 100644
--- a/.coveragerc
+++ b/.coveragerc
@@ -1,5 +1,5 @@
 # .coveragerc to control coverage.py
 [run]
-source = pyiron_contrib
-omit = pyiron_contrib/_version.py
+source = pyiron_potentialfit
+omit = pyiron_potentialfit/_version.py
 concurrency = multiprocessing
diff --git a/.gitattributes b/.gitattributes
index bde6096d..ac2d7ee1 100644
--- a/.gitattributes
+++ b/.gitattributes
@@ -1 +1 @@
-pyiron_contrib/_version.py export-subst
+pyiron_potentialfit/_version.py export-subst
diff --git a/MANIFEST.in b/MANIFEST.in
index 1c3778c1..ba46d44e 100644
--- a/MANIFEST.in
+++ b/MANIFEST.in
@@ -1,3 +1,3 @@
 include versioneer.py
-include pyiron_contrib/_version.py
+include pyiron_potentialfit/_version.py
 include LICENSE
\ No newline at end of file
diff --git a/README.md b/README.md
index a5317394..7f704f57 100644
--- a/README.md
+++ b/README.md
@@ -1,4 +1,2 @@
-# pyiron_contrib
-[![Documentation Status](https://readthedocs.org/projects/pyiron-contrib/badge/?version=latest)](https://pyiron-contrib.readthedocs.io/en/latest/?badge=latest)
-
-This repository is for user developments on top of the pyiron platform, existing as a publicly accessible incubation area for new ideas. As such, code here might be very useful and cutting-edge, but comes without the level of stability or backwards compatibility associated with the main pyiron branch.
+# pyiron_potentialfit
+Fitting machine learning interatomic potentials with pyiron
diff --git a/docs/environment.yml b/docs/environment.yml
index 5d73ccee..7d33b425 100644
--- a/docs/environment.yml
+++ b/docs/environment.yml
@@ -13,12 +13,3 @@ dependencies:
 - pyiron_atomistics =0.3.4
 - pyparsing =3.1.1
 - scipy =1.11.3
-- seaborn =0.13.0
-- scikit-image =0.21.0
-- randspg =0.0.1
-- boto3 =1.28.62
-- moto =4.2.5
-- pycp2k =0.2.2
-- aws-sam-translator =1.77.0
-- pympipool =0.7.1
-- distributed =2023.9.3
diff --git a/pyiron_potentialfit/atomistics/job/trainingcontainer.py b/pyiron_potentialfit/atomistics/job/trainingcontainer.py
index 1bea2524..441abdfd 100644
--- a/pyiron_potentialfit/atomistics/job/trainingcontainer.py
+++ b/pyiron_potentialfit/atomistics/job/trainingcontainer.py
@@ -30,15 +30,10 @@
 
 from typing import Callable, Dict, Any, Optional
 
-from warnings import catch_warnings
-
 import numpy as np
 import pandas as pd
-import seaborn as sns
 import matplotlib.pyplot as plt
 
-from ase.atoms import Atoms as ASEAtoms
-
 from pyiron_atomistics.atomistics.structure.atoms import Atoms
 from pyiron_atomistics.atomistics.structure.has_structure import HasStructure
 from pyiron_atomistics.atomistics.structure.structurestorage import (
diff --git a/setup.cfg b/setup.cfg
index a3e70063..7c46eae4 100644
--- a/setup.cfg
+++ b/setup.cfg
@@ -6,7 +6,7 @@
 [versioneer]
 VCS = git
 style = pep440-pre
-versionfile_source = pyiron_contrib/_version.py
+versionfile_source = pyiron_potentialfit/_version.py
 #versionfile_build =
-tag_prefix = pyiron_contrib-
-parentdir_prefix = pyiron_contrib
+tag_prefix = pyiron_potentialfit-
+parentdir_prefix = pyiron_potentialfit