From 4685e0ac943dae535bd6b5d7289a4d80e7e4f6a6 Mon Sep 17 00:00:00 2001
From: =?UTF-8?q?Mart=C3=AD=20Municoy?= <martimunicoy@gmail.com>
Date: Sat, 30 Jul 2022 08:53:18 +0200
Subject: [PATCH] Upgrade requirements and version

---
 conda_recipe/frag_env.yaml | 2 +-
 conda_recipe/meta.yaml     | 4 ++--
 frag_pele/__init__.py      | 2 +-
 requirements.txt           | 2 +-
 setup.py                   | 2 +-
 5 files changed, 6 insertions(+), 6 deletions(-)

diff --git a/conda_recipe/frag_env.yaml b/conda_recipe/frag_env.yaml
index 16d5c04..1ae0a59 100644
--- a/conda_recipe/frag_env.yaml
+++ b/conda_recipe/frag_env.yaml
@@ -17,4 +17,4 @@ dependencies:
     - mdtraj
     - adaptive_pele>=1.7.1
     - lib_prep>=1.1.2
-    - peleffy>=1.3.2
+    - peleffy>=1.4.3
diff --git a/conda_recipe/meta.yaml b/conda_recipe/meta.yaml
index 72a7ffc..18813a5 100644
--- a/conda_recipe/meta.yaml
+++ b/conda_recipe/meta.yaml
@@ -1,7 +1,7 @@
 # must do: conda-build -c carlesperez94 -c conda-forge -c nostrumbiodiscovery -c rdkit -c omnia -c martimunicoy --python=3.8 . 
 package:
   name: frag_pele
-  version: "3.1.2"
+  version: "3.1.3"
 
 about:
   home: https://github.com/carlesperez94/frag_pele
@@ -36,7 +36,7 @@ requirements:
     - mdtraj
     - adaptive_pele>=1.7.1
     - lib_prep>=1.1.2
-    - peleffy>=1.3.2
+    - peleffy>=1.4.3
 
 test:
   imports:
diff --git a/frag_pele/__init__.py b/frag_pele/__init__.py
index 31d8220..ef782d0 100755
--- a/frag_pele/__init__.py
+++ b/frag_pele/__init__.py
@@ -1,3 +1,3 @@
-__version__ = "3.1.2"
+__version__ = "3.1.3"
 name = "frag_pele"
 
diff --git a/requirements.txt b/requirements.txt
index 87331d5..f45662f 100644
--- a/requirements.txt
+++ b/requirements.txt
@@ -9,4 +9,4 @@ pytest
 #rdkit cannot be installed through PyPI
 AdaptivePELE>=1.7.1
 lib_prep>=1.1.2 
-peleffy>=1.3.2
+peleffy>=1.4.3
diff --git a/setup.py b/setup.py
index 69411f6..8b1d3de 100644
--- a/setup.py
+++ b/setup.py
@@ -33,7 +33,7 @@
     include_package_data=True,
     include_dirs=[numpy.get_include()],
     install_requires=['cython', 'numpy',  'scipy', 'matplotlib', 'biopython ', 'pandas',  'prody==1.10', 'pytest',
-    'AdaptivePELE>=1.7.1', 'lib_prep>=1.1.2', 'mdtraj', 'peleffy>=1.3.2'],
+    'AdaptivePELE>=1.7.1', 'lib_prep>=1.1.2', 'mdtraj', 'peleffy>=1.4.3'],
     cmdclass=cmdclass,
     ext_modules=ext_modules,  # accepts a glob pattern
     #include_dirs=[numpy.get_include()],