From b7da960953e32c3d0583754eb88581293af875f1 Mon Sep 17 00:00:00 2001
From: Yannick Calvino Alonso <yannick.calvinoalonso@epfl.ch>
Date: Thu, 19 Dec 2024 12:34:27 +0100
Subject: [PATCH] updated nupmy version and exported new conda env

---
 environment.yml         | 102 ++++++++++++++++++++++------------------
 requirements.py3.11.txt |   2 +-
 2 files changed, 56 insertions(+), 48 deletions(-)

diff --git a/environment.yml b/environment.yml
index d335e99..63e2f1b 100644
--- a/environment.yml
+++ b/environment.yml
@@ -3,51 +3,59 @@ channels:
   - conda-forge
   - defaults
 dependencies:
-  - _libgcc_mutex=0.1=main
-  - _openmp_mutex=4.5=1_gnu
-  - blas=1.0=mkl
-  - ca-certificates=2021.10.26=h06a4308_2
-  - certifi=2021.10.8=py39h06a4308_0
-  - intel-openmp=2021.4.0=h06a4308_3561
-  - ld_impl_linux-64=2.35.1=h7274673_9
-  - libffi=3.3=he6710b0_2
-  - libgcc-ng=9.3.0=h5101ec6_17
-  - libgomp=9.3.0=h5101ec6_17
-  - libstdcxx-ng=9.3.0=hd4cf53a_17
-  - mkl=2021.4.0=h06a4308_640
-  - mkl-service=2.4.0=py39h7f8727e_0
-  - mkl_fft=1.3.1=py39hd3c417c_0
-  - mkl_random=1.2.2=py39h51133e4_0
-  - ncurses=6.3=h7f8727e_2
-  - numpy=1.23.*
-  - numpy-base=1.23.*
-  - openssl=1.1.1l=h7f8727e_0
-  - pip=22.3
-  - python=3.9.7=h12debd9_1
-  - readline=8.1=h27cfd23_0
-  - setuptools=58.0.4=py39h06a4308_0
-  - six=1.16.0=pyhd3eb1b0_0
-  - sqlite=3.37.0=hc218d9a_0
-  - tk=8.6.11=h1ccaba5_0
-  - tzdata=2021e=hda174b7_0
-  - wheel=0.37.0=pyhd3eb1b0_1
-  - xz=5.2.5=h7b6447c_0
-  - zlib=1.2.11=h7f8727e_4
-  - scikit-learn
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=2_gnu
+  - bzip2=1.0.8=h4bc722e_7
+  - ca-certificates=2024.12.14=hbcca054_0
+  - ld_impl_linux-64=2.43=h712a8e2_2
+  - libexpat=2.6.4=h5888daf_0
+  - libffi=3.4.2=h7f98852_5
+  - libgcc=14.2.0=h77fa898_1
+  - libgcc-ng=14.2.0=h69a702a_1
+  - libgomp=14.2.0=h77fa898_1
+  - liblzma=5.6.3=hb9d3cd8_1
+  - libnsl=2.0.1=hd590300_0
+  - libsqlite=3.47.2=hee588c1_0
+  - libuuid=2.38.1=h0b41bf4_0
+  - libxcrypt=4.4.36=hd590300_1
+  - libzlib=1.3.1=hb9d3cd8_2
+  - ncurses=6.5=he02047a_1
+  - openssl=3.4.0=hb9d3cd8_0
+  - pip=24.3.1=pyh8b19718_2
+  - python=3.11.11=h9e4cc4f_1_cpython
+  - readline=8.2=h8228510_1
+  - setuptools=75.6.0=pyhff2d567_1
+  - tk=8.6.13=noxft_h4845f30_101
+  - tzdata=2024b=hc8b5060_0
+  - wheel=0.45.1=pyhd8ed1ab_1
   - pip:
-    - attrs==21.4.0
-    - h5py==3.6.0
-    - iniconfig==1.1.1
-    - packaging==21.3
-    - pluggy==1.0.0
-    - py==1.11.0
-    - pyparsing==3.0.6
-    - pyscf==2.0.1
-    - pytest==6.2.5
-    - scipy==1.7.3
-    - toml==0.10.2
-    - ase==3.22
-    - tqdm==4.66
-    - metatensor-core==0.1.8
-    - git+https://github.com/lcmd-epfl/cell2mol.git@22473bbf12a013467137a55a63c88fbbdc95baa2
-    - qstack/qstack-qml
+      - ase==3.22.0
+      - attrs==21.4.0
+      - cell2mol==1.0
+      - certifi==2021.10.8
+      - contourpy==1.3.1
+      - cycler==0.12.1
+      - fonttools==4.55.3
+      - h5py==3.11.0
+      - iniconfig==1.1.1
+      - joblib==1.4.2
+      - kiwisolver==1.4.7
+      - matplotlib==3.10.0
+      - metatensor-core==0.1.8
+      - numpy==1.23.5
+      - packaging==21.3
+      - pillow==11.0.0
+      - pluggy==1.0.0
+      - py==1.11.0
+      - pyparsing==3.0.6
+      - pyscf==2.2.0
+      - pytest==6.2.5
+      - python-dateutil==2.9.0.post0
+      - qstack-qml==0.0.1
+      - scikit-learn==1.5.0
+      - scipy==1.10.0
+      - six==1.17.0
+      - threadpoolctl==3.5.0
+      - toml==0.10.2
+      - tqdm==4.66.0
+prefix: /home/ycalvino/miniconda3/envs/qstack-yml-11
diff --git a/requirements.py3.11.txt b/requirements.py3.11.txt
index 3c6c4be..de038e4 100644
--- a/requirements.py3.11.txt
+++ b/requirements.py3.11.txt
@@ -8,7 +8,7 @@ py==1.11.0
 pyparsing==3.0.6
 pyscf==2.2.0
 pytest==6.2.5
-numpy===1.22.3
+numpy==1.23.*
 scipy==1.10
 toml==0.10.2
 scikit-learn==1.5.0