diff --git a/.github/workflows/main.yml b/.github/workflows/main.yml
index 9399db6..db27c63 100644
--- a/.github/workflows/main.yml
+++ b/.github/workflows/main.yml
@@ -1,51 +1,280 @@
-name: alignn-action
-
+name: ALIGNN github action
 on: [push, pull_request]
 
 jobs:
-  build:
-
-    runs-on: ubuntu-latest
+  miniconda:
+    name: Miniconda ${{ matrix.os }}
+    runs-on: ${{ matrix.os }}
     strategy:
-      matrix:
-        python-version: ['3.10']
-
+        matrix:
+            os: ["ubuntu-latest"]
     steps:
-    - uses: actions/checkout@v2
-    - name: Set up Python ${{ matrix.python-version }}
-      uses: actions/setup-python@v2
-      with:
-        python-version: ${{ matrix.python-version }}
-    - name: Install dependencies
-      run: |
-        python -m pip install --upgrade pip
-        python -m pip install numpy
-        python setup.py install
-
-    - name: Lint
-      run: |
-        pip install flake8 pytest pycodestyle pydocstyle
-        pycodestyle --ignore E203,W503 --exclude=tests alignn
-        pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count alignn
-        flake8 --ignore E203,W503 --exclude=tests,scripts --statistics --count --exit-zero alignn
-    - name: Test with pytest
-      run: |
-        export DGLBACKEND=pytorch
-        export CUDA_VISIBLE_DEVICES="-1"
-        #pip install dgl-cu111
-        pip install phonopy flake8 pytest pycodestyle pydocstyle codecov pytest-cov coverage
-        #pip uninstall -y torch nvidia-cublas-cu11 nvidia-cuda-nvrtc-cu11 nvidia-cuda-runtime-cu11 nvidia-cudnn-cu11
-        #conda install -y  pytorch-cpu
-        pip install torch==2.0.0
-        #pip install attrs==22.1.0 certifi==2022.9.24 charset-normalizer==2.1.1 codecov==2.1.12 contourpy==1.0.5 coverage==6.5.0 cycler==0.11.0 dgl==0.9.1 flake8==5.0.4 fonttools==4.38.0 idna==3.4 iniconfig==1.1.1 jarvis-tools==2022.9.16 joblib==1.2.0 kiwisolver==1.4.4 matplotlib==3.6.1 mccabe==0.7.0 networkx==3.0b1 numpy==1.23.4 packaging==21.3 pandas==1.5.1 Pillow==9.2.0 pluggy==1.0.0 psutil==5.9.3 py==1.11.0 pycodestyle==2.9.1 pydantic==1.10.2 pydocstyle==6.1.1 pyflakes==2.5.0 pyparsing==2.4.7 pytest==7.1.3 pytest-cov==4.0.0 python-dateutil==2.8.2 pytorch-ignite==0.5.0.dev20221024 pytz==2022.5 requests==2.28.1 scikit-learn==1.1.2 scipy==1.9.3 six==1.16.0 snowballstemmer==2.2.0 spglib==2.0.1 threadpoolctl==3.1.0 tomli==2.0.1 toolz==0.12.0 torch==1.12.1 tqdm==4.64.1 typing_extensions==4.4.0 urllib3==1.26.12 xmltodict==0.13.0
-        echo 'PIP freeze'
-        pip freeze
-        coverage run -m pytest
-        coverage report -m -i
-        codecov
-        codecov --token="85bd9c5d-9e55-4f6d-bd69-350ee5e3bb41"
-        echo 'Train alignn'
-        train_alignn.py -h 
-        echo 'Pre-trained models'
-        pretrained.py -h
-        #train_folder.py --root_dir "alignn/examples/sample_data" --config "alignn/examples/sample_data/config_example.json" --output_dir=temp
+      - uses: actions/checkout@v2
+      - uses: conda-incubator/setup-miniconda@v2
+        with:
+          activate-environment: test
+          environment-file: environment.yml
+          python-version: "3.10"
+          auto-activate-base: false
+      - shell: bash -l {0}
+        run: |
+          conda info
+          conda list
+      - name: Lint
+        shell: bash -l {0}
+        run: |
+            conda install flake8 pycodestyle pydocstyle
+            flake8 --ignore E203,W503 --exclude=examples,tests,scripts --statistics --count --exit-zero alignn
+            pycodestyle --ignore E203,W503 --exclude=examples,tests,scripts alignn
+            pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count alignn
+      
+      - name: Run pytest
+        shell: bash -l {0}
+        run: |
+            #source ~/.bashrc
+            find . -type f > before_test_files.txt
+            conda env create -f environment.yml
+            conda activate my_alignn
+            conda install pytest coverage codecov pandas numpy matplotlib phonopy scikit-learn jarvis-tools --quiet
+            export DGLBACKEND=pytorch
+            export CUDA_VISIBLE_DEVICES="-1"
+            pip install phonopy flake8 pytest pycodestyle pydocstyle codecov pytest-cov coverage
+            python setup.py develop
+            echo 'environment.yml'
+            conda env export
+            coverage run -m pytest
+            coverage report -m -i
+            codecov
+            codecov --token="85bd9c5d-9e55-4f6d-bd69-350ee5e3bb41"
+            
+            echo 'Train alignn'
+            train_alignn.py -h 
+            echo 'Pre-trained models'
+            pretrained.py -h
+            find . -type f > after_test_files.txt
+            
+
+
+
+# name: JARVIS-Tools github action
+
+# on: [push, pull_request]
+
+# jobs:
+#   checks:
+#     name: Checks
+#     runs-on: ubuntu-latest
+#     defaults:
+#       run:
+#         shell: bash -l {0}
+#     strategy:
+#       matrix:
+#         python-version: ["3.10"]
+#     steps:
+#     - uses: actions/checkout@v2
+#     - name: Setup Python ${{ matrix.python-version }}
+#       uses: actions/setup-python@v2
+#       with:
+#         python-version: ${{ matrix.python-version }}
+
+#     - uses: actions/cache@v2
+#       with:
+#         path: ${{ env.pythonLocation }}
+#         key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}
+
+#     - name: Install requirements
+#       run: |
+#         source ~/.bashrc
+#         echo "begin: PATH=$PATH;"
+#         find . -type f > before_test_files.txt
+#         conda env create -f environment.yml
+#         conda activate my_jarvis
+#         conda install pandas numpy matplotlib phonopy scikit-learn --quiet
+#         pip install --upgrade pip
+#         pip install pycodestyle flake8 pydocstyle coverage pytest codecov qiskit==0.41.1
+#         flake8 --ignore E203,W503 --exclude=examples,tests --statistics --count --exit-zero jarvis
+#         pycodestyle --ignore E203,W503 --exclude=examples,testfiles jarvis
+#         pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count jarvis
+                
+#         #python setup.py develop
+#         #pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e .
+#         #conda install -c ambermd pytraj
+#         #pip install numpy scipy matplotlib
+#         #pip install -r dev-requirements.txt
+        
+#         pip install -e .
+#         echo 'CONDA LIST'
+#         conda list
+
+#         echo 'PIP FREEZE'
+#         pip freeze
+
+#         #echo 'PYTEST-COV'
+#         #pytest --cov-config=.coveragerc --cov=jarvis -n 2
+
+#         coverage run -m pytest
+#         coverage report -m -i
+#         codecov
+#         codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
+#         find . -type f > after_test_files.txt
+#         #comm -13 <(sort before_test_files.txt) <(sort after_test_files.txt) > new_files.txt
+#         #cat new_files.txt | xargs rm
+#         #rm before_test_files.txt after_test_files.txt new_files.txt
+
+#         # git clone https://github.com/QEF/q-e.git
+#         # cd q-e
+#         # ./configure
+#         # make pw
+
+# jobs:
+#   checks:
+#     name: Checks
+#     runs-on: ubuntu-latest
+#     strategy:
+#       matrix:
+#         python-version: ["3.9","3.10"]
+#     steps:
+#     - uses: actions/checkout@v2
+#     - name: Setup Python ${{ matrix.python-version }}
+#       uses: actions/setup-python@v2
+#       with:
+#         python-version: ${{ matrix.python-version }}
+
+#     - uses: actions/cache@v2
+#       with:
+#         path: ${{ env.pythonLocation }}
+#         key: ${{ env.pythonLocation }}-${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}
+
+#     - name: Install requirements
+#       run: |
+#         python setup.py develop
+#         pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e .
+#         #conda install -c ambermd pytraj
+#         echo 'CONDA LIST'
+#         conda list
+
+#         echo 'PIP FREEZE'
+#         pip freeze
+
+#         #echo 'PYTEST-COV'
+#         #pytest --cov-config=.coveragerc --cov=jarvis -n 2
+
+
+#         coverage run -m pytest
+#         coverage report -m -i
+#         codecov
+#         codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
+#         # git clone https://github.com/QEF/q-e.git
+#         # cd q-e
+#         # ./configure
+#         # make pw
+
+
+
+#jobs:
+#   miniconda:
+#     name: Miniconda ${{ matrix.os }}
+#     runs-on: ${{ matrix.os }}
+#     strategy:
+#         matrix:
+#             os: ["ubuntu-latest"]
+#     steps:
+#       - uses: actions/checkout@v2
+#       - uses: conda-incubator/setup-miniconda@v2
+
+#         with:
+#           activate-environment: test
+
+#           python-version: 3.8
+#           auto-activate-base: false
+#       - shell: bash -l {0}
+#         run: |
+#           conda info
+#           conda list
+
+#       - uses: actions/cache@v2
+#         with:
+#           path: ~/.cache/pip
+#           key: ${{ hashFiles('setup.py') }}-${{ hashFiles('dev-requirements.txt') }}
+
+#       - name: Run pytest
+#         shell: bash -l {0}
+#         run: |
+#             python setup.py develop
+#             #pip uninstall qiskit
+#             # pip install qiskit ase  numpy==1.18.5 scipy==1.4.1 matplotlib>=3.0.0 phonopy==2.8.1 coverage lightgbm==2.1.0  flask joblib networkx scikit-learn pandas pennylane==0.14.1 dgl tqdm  codecov torch keras tensorflow==2.3.0  pytest pytest-cov bokeh pytest-xdist
+#             # pip install git+https://github.com/aspuru-guzik-group/tequila.git
+#             # pip install -r requirements-for-ci-only.txt
+#             # pip install -r dev-requirements.txt
+#             pip install --upgrade --upgrade-strategy eager -r dev-requirements.txt -e .
+#             echo 'CONDA LIST'
+#             conda list
+
+#             echo 'PIP FREEZE'
+#             pip freeze
+#             #echo 'PYTEST-COV'
+#             #pytest --cov-config=.coveragerc --cov=jarvis -n 2
+#             coverage run -m pytest
+#             coverage report -m
+#             codecov
+#             codecov --token="b61081a0-39de-44a8-8a9c-97d4be82af6d"
+#             # git clone https://github.com/QEF/q-e.git
+#             # cd q-e
+#             # ./configure
+#             # make pw
+
+# name: alignn-action
+
+# on: [push, pull_request]
+
+# jobs:
+#   build:
+
+#     runs-on: ubuntu-latest
+#     strategy:
+#       matrix:
+#         python-version: ['3.10']
+
+#     steps:
+#     - uses: actions/checkout@v2
+#     - name: Set up Python ${{ matrix.python-version }}
+#       uses: actions/setup-python@v2
+#       with:
+#         python-version: ${{ matrix.python-version }}
+#     - name: Install dependencies
+#       run: |
+#         python -m pip install --upgrade pip
+#         python -m pip install numpy
+#         python setup.py install
+
+#     - name: Lint
+#       run: |
+#         pip install flake8 pytest pycodestyle pydocstyle
+#         pycodestyle --ignore E203,W503 --exclude=tests alignn
+#         pydocstyle --match-dir=core --match-dir=io --match-dir=io --match-dir=ai --match-dir=analysis --match-dir=db --match-dir=tasks --count alignn
+#         flake8 --ignore E203,W503 --exclude=tests,scripts --statistics --count --exit-zero alignn
+#     - name: Test with pytest
+#       run: |
+#         export DGLBACKEND=pytorch
+#         export CUDA_VISIBLE_DEVICES="-1"
+#         #pip install dgl-cu111
+#         pip install phonopy flake8 pytest pycodestyle pydocstyle codecov pytest-cov coverage
+#         pip install -e .
+#         #pip uninstall -y torch nvidia-cublas-cu11 nvidia-cuda-nvrtc-cu11 nvidia-cuda-runtime-cu11 nvidia-cudnn-cu11
+#         #conda install -y  pytorch-cpu
+#         #pip install torch==2.0.0
+#         #pip install attrs==22.1.0 certifi==2022.9.24 charset-normalizer==2.1.1 codecov==2.1.12 contourpy==1.0.5 coverage==6.5.0 cycler==0.11.0 dgl==0.9.1 flake8==5.0.4 fonttools==4.38.0 idna==3.4 iniconfig==1.1.1 jarvis-tools==2022.9.16 joblib==1.2.0 kiwisolver==1.4.4 matplotlib==3.6.1 mccabe==0.7.0 networkx==3.0b1 numpy==1.23.4 packaging==21.3 pandas==1.5.1 Pillow==9.2.0 pluggy==1.0.0 psutil==5.9.3 py==1.11.0 pycodestyle==2.9.1 pydantic==1.10.2 pydocstyle==6.1.1 pyflakes==2.5.0 pyparsing==2.4.7 pytest==7.1.3 pytest-cov==4.0.0 python-dateutil==2.8.2 pytorch-ignite==0.5.0.dev20221024 pytz==2022.5 requests==2.28.1 scikit-learn==1.1.2 scipy==1.9.3 six==1.16.0 snowballstemmer==2.2.0 spglib==2.0.1 threadpoolctl==3.1.0 tomli==2.0.1 toolz==0.12.0 torch==1.12.1 tqdm==4.64.1 typing_extensions==4.4.0 urllib3==1.26.12 xmltodict==0.13.0
+#         echo 'PIP freeze'
+#         pip freeze
+#         echo 'environment.yml start'
+#         conda env export 
+#         echo 'environment.yml end'
+#         coverage run -m pytest
+#         coverage report -m -i
+#         codecov
+#         codecov --token="85bd9c5d-9e55-4f6d-bd69-350ee5e3bb41"
+#         echo 'Train alignn'
+#         train_alignn.py -h 
+#         echo 'Pre-trained models'
+#         pretrained.py -h
+#         #train_folder.py --root_dir "alignn/examples/sample_data" --config "alignn/examples/sample_data/config_example.json" --output_dir=temp
diff --git a/alignn/__init__.py b/alignn/__init__.py
index bd0e2a0..2683b5a 100644
--- a/alignn/__init__.py
+++ b/alignn/__init__.py
@@ -1,3 +1,3 @@
 """Version number."""
 
-__version__ = "2024.3.4"
+__version__ = "2024.3.24"
diff --git a/alignn/train.py b/alignn/train.py
index 63950d7..4854c17 100644
--- a/alignn/train.py
+++ b/alignn/train.py
@@ -118,8 +118,8 @@ def train_dgl(
 
     if not os.path.exists(config.output_dir):
         os.makedirs(config.output_dir)
-    checkpoint_dir = os.path.join(config.output_dir)
-    deterministic = False
+    # checkpoint_dir = os.path.join(config.output_dir)
+    # deterministic = False
     classification = False
     print("config:")
     tmp = config.dict()
diff --git a/alignn/train_alignn.py b/alignn/train_alignn.py
index 2a47052..79f7896 100644
--- a/alignn/train_alignn.py
+++ b/alignn/train_alignn.py
@@ -252,11 +252,11 @@ def train_for_folder(
     # multioutput = False
     lists_length_equal = True
     line_graph = False
-    alignn_models = {
-        # "alignn",
-        # "alignn_layernorm",
-        "alignn_atomwise",
-    }
+    # alignn_models = {
+    #    # "alignn",
+    #    # "alignn_layernorm",
+    #    "alignn_atomwise",
+    # }
 
     if config.model.alignn_layers > 0:
         line_graph = True
diff --git a/environment.yml b/environment.yml
new file mode 100644
index 0000000..c7460d5
--- /dev/null
+++ b/environment.yml
@@ -0,0 +1,294 @@
+name: my_alignn
+channels:
+  - conda-forge
+  - defaults
+dependencies:
+  - _libgcc_mutex=0.1=conda_forge
+  - _openmp_mutex=4.5=2_gnu
+  - alsa-lib=1.2.11=hd590300_1
+  - archspec=0.2.2=pyhd8ed1ab_0
+  - attr=2.5.1=h166bdaf_1
+  - babel=2.14.0=pyhd8ed1ab_0
+  - boltons=23.1.1=pyhd8ed1ab_0
+  - brotli=1.1.0=hd590300_1
+  - brotli-bin=1.1.0=hd590300_1
+  - brotli-python=1.1.0=py310hc6cd4ac_1
+  - bzip2=1.0.8=hd590300_5
+  - c-ares=1.24.0=hd590300_0
+  - ca-certificates=2024.2.2=hbcca054_0
+  - cached-property=1.5.2=hd8ed1ab_1
+  - cached_property=1.5.2=pyha770c72_1
+  - cairo=1.18.0=h3faef2a_0
+  - certifi=2024.2.2=pyhd8ed1ab_0
+  - cffi=1.16.0=py310h2fee648_0
+  - charset-normalizer=3.3.2=pyhd8ed1ab_0
+  - click=8.1.7=unix_pyh707e725_0
+  - codecov=2.1.13=pyhd8ed1ab_0
+  - colorama=0.4.6=pyhd8ed1ab_0
+  - conda=23.11.0=py310hff52083_1
+  - conda-libmamba-solver=23.12.0=pyhd8ed1ab_0
+  - conda-package-handling=2.2.0=pyh38be061_0
+  - conda-package-streaming=0.9.0=pyhd8ed1ab_0
+  - contourpy=1.2.0=py310hd41b1e2_0
+  - coverage=7.4.4=py310h2372a71_0
+  - cycler=0.12.1=pyhd8ed1ab_0
+  - dbus=1.13.6=h5008d03_3
+  - distro=1.8.0=pyhd8ed1ab_0
+  - exceptiongroup=1.2.0=pyhd8ed1ab_2
+  - expat=2.6.2=h59595ed_0
+  - fmt=10.1.1=h00ab1b0_1
+  - font-ttf-dejavu-sans-mono=2.37=hab24e00_0
+  - font-ttf-inconsolata=3.000=h77eed37_0
+  - font-ttf-source-code-pro=2.038=h77eed37_0
+  - font-ttf-ubuntu=0.83=h77eed37_1
+  - fontconfig=2.14.2=h14ed4e7_0
+  - fonts-conda-ecosystem=1=0
+  - fonts-conda-forge=1=0
+  - fonttools=4.50.0=py310h2372a71_0
+  - freetype=2.12.1=h267a509_2
+  - gettext=0.21.1=h27087fc_0
+  - ghp-import=2.1.0=pyhd8ed1ab_0
+  - glib=2.80.0=hf2295e7_0
+  - glib-tools=2.80.0=hde27a5a_0
+  - graphite2=1.3.13=h58526e2_1001
+  - gst-plugins-base=1.22.9=h8e1006c_0
+  - gstreamer=1.22.9=h98fc4e7_0
+  - h5py=3.10.0=nompi_py310h65828d5_101
+  - harfbuzz=8.3.0=h3d44ed6_0
+  - hdf5=1.14.3=nompi_h4f84152_100
+  - icu=73.2=h59595ed_0
+  - idna=3.6=pyhd8ed1ab_0
+  - importlib-metadata=7.1.0=pyha770c72_0
+  - iniconfig=2.0.0=pyhd8ed1ab_0
+  - jarvis-tools=2024.3.24=pyhd8ed1ab_0
+  - jinja2=3.1.3=pyhd8ed1ab_0
+  - joblib=1.3.2=pyhd8ed1ab_0
+  - jsonpatch=1.33=pyhd8ed1ab_0
+  - jsonpointer=2.4=py310hff52083_3
+  - keyutils=1.6.1=h166bdaf_0
+  - kiwisolver=1.4.5=py310hd41b1e2_1
+  - krb5=1.21.2=h659d440_0
+  - lame=3.100=h166bdaf_1003
+  - lcms2=2.16=hb7c19ff_0
+  - ld_impl_linux-64=2.40=h41732ed_0
+  - lerc=4.0.0=h27087fc_0
+  - libaec=1.1.3=h59595ed_0
+  - libarchive=3.7.2=h2aa1ff5_1
+  - libblas=3.9.0=21_linux64_openblas
+  - libbrotlicommon=1.1.0=hd590300_1
+  - libbrotlidec=1.1.0=hd590300_1
+  - libbrotlienc=1.1.0=hd590300_1
+  - libcap=2.69=h0f662aa_0
+  - libcblas=3.9.0=21_linux64_openblas
+  - libclang=15.0.7=default_hb11cfb5_4
+  - libclang13=15.0.7=default_ha2b6cf4_4
+  - libcups=2.3.3=h4637d8d_4
+  - libcurl=8.5.0=hca28451_0
+  - libdeflate=1.19=hd590300_0
+  - libedit=3.1.20191231=he28a2e2_2
+  - libev=4.33=hd590300_2
+  - libevent=2.1.12=hf998b51_1
+  - libexpat=2.6.2=h59595ed_0
+  - libffi=3.4.2=h7f98852_5
+  - libflac=1.4.3=h59595ed_0
+  - libgcc-ng=13.2.0=h807b86a_3
+  - libgcrypt=1.10.3=hd590300_0
+  - libgfortran-ng=13.2.0=h69a702a_5
+  - libgfortran5=13.2.0=ha4646dd_5
+  - libglib=2.80.0=hf2295e7_0
+  - libgomp=13.2.0=h807b86a_3
+  - libgpg-error=1.48=h71f35ed_0
+  - libiconv=1.17=hd590300_2
+  - libjpeg-turbo=3.0.0=hd590300_1
+  - liblapack=3.9.0=21_linux64_openblas
+  - libllvm15=15.0.7=hb3ce162_4
+  - libmamba=1.5.5=had39da4_0
+  - libmambapy=1.5.5=py310h39ff949_0
+  - libnghttp2=1.58.0=h47da74e_1
+  - libnsl=2.0.1=hd590300_0
+  - libogg=1.3.4=h7f98852_1
+  - libopenblas=0.3.26=pthreads_h413a1c8_0
+  - libopus=1.3.1=h7f98852_1
+  - libpng=1.6.43=h2797004_0
+  - libpq=16.2=h33b98f1_1
+  - libsndfile=1.2.2=hc60ed4a_1
+  - libsolv=0.7.27=hfc55251_0
+  - libsqlite=3.44.2=h2797004_0
+  - libssh2=1.11.0=h0841786_0
+  - libstdcxx-ng=13.2.0=h7e041cc_3
+  - libsystemd0=255=h3516f8a_1
+  - libtiff=4.6.0=ha9c0a0a_2
+  - libuuid=2.38.1=h0b41bf4_0
+  - libvorbis=1.3.7=h9c3ff4c_0
+  - libwebp-base=1.3.2=hd590300_0
+  - libxcb=1.15=h0b41bf4_0
+  - libxkbcommon=1.6.0=hd429924_1
+  - libxml2=2.12.3=h232c23b_0
+  - libzlib=1.2.13=hd590300_5
+  - lz4-c=1.9.4=hcb278e6_0
+  - lzo=2.10=h516909a_1000
+  - mamba=1.5.5=py310h51d5547_0
+  - markdown=3.6=pyhd8ed1ab_0
+  - markupsafe=2.1.5=py310h2372a71_0
+  - matplotlib=3.8.3=py310hff52083_0
+  - matplotlib-base=3.8.3=py310h62c0568_0
+  - menuinst=2.0.1=py310hff52083_0
+  - mergedeep=1.3.4=pyhd8ed1ab_0
+  - mkdocs=1.5.3=pyhd8ed1ab_0
+  - mkdocs-material-extensions=1.3.1=pyhd8ed1ab_0
+  - mpg123=1.32.4=h59595ed_0
+  - munkres=1.1.4=pyh9f0ad1d_0
+  - mysql-common=8.0.33=hf1915f5_6
+  - mysql-libs=8.0.33=hca2cd23_6
+  - ncurses=6.4=h59595ed_2
+  - nspr=4.35=h27087fc_0
+  - nss=3.97=h1d7d5a4_0
+  - openjpeg=2.5.2=h488ebb8_0
+  - openssl=3.2.1=hd590300_1
+  - packaging=23.2=pyhd8ed1ab_0
+  - paginate=0.5.6=pyhd8ed1ab_0
+  - pandas=2.2.1=py310hcc13569_0
+  - pathspec=0.12.1=pyhd8ed1ab_0
+  - pcre2=10.43=hcad00b1_0
+  - pillow=10.2.0=py310h01dd4db_0
+  - pip=23.3.2=pyhd8ed1ab_0
+  - pixman=0.43.2=h59595ed_0
+  - platformdirs=4.1.0=pyhd8ed1ab_0
+  - pluggy=1.4.0=pyhd8ed1ab_0
+  - ply=3.11=py_1
+  - pthread-stubs=0.4=h36c2ea0_1001
+  - pulseaudio-client=16.1=hb77b528_5
+  - pybind11-abi=4=hd8ed1ab_3
+  - pycosat=0.6.6=py310h2372a71_0
+  - pycparser=2.21=pyhd8ed1ab_0
+  - pygments=2.17.2=pyhd8ed1ab_0
+  - pymdown-extensions=10.7.1=pyhd8ed1ab_0
+  - pyqt=5.15.9=py310h04931ad_5
+  - pyqt5-sip=12.12.2=py310hc6cd4ac_5
+  - pysocks=1.7.1=pyha2e5f31_6
+  - pytest=8.1.1=pyhd8ed1ab_0
+  - python=3.10.13=hd12c33a_0_cpython
+  - python-tzdata=2024.1=pyhd8ed1ab_0
+  - python_abi=3.10=4_cp310
+  - pytz=2024.1=pyhd8ed1ab_0
+  - pyyaml=6.0.1=py310h2372a71_1
+  - pyyaml-env-tag=0.1=pyhd8ed1ab_0
+  - qt-main=5.15.8=h450f30e_18
+  - readline=8.2=h8228510_1
+  - regex=2023.12.25=py310h2372a71_0
+  - reproc=14.2.4.post0=hd590300_1
+  - reproc-cpp=14.2.4.post0=h59595ed_1
+  - ruamel.yaml=0.18.5=py310h2372a71_0
+  - ruamel.yaml.clib=0.2.7=py310h2372a71_2
+  - scikit-learn=1.4.1.post1=py310h1fdf081_0
+  - scipy=1.12.0=py310hb13e2d6_2
+  - setuptools=68.2.2=pyhd8ed1ab_0
+  - sip=6.7.12=py310hc6cd4ac_0
+  - six=1.16.0=pyh6c4a22f_0
+  - spglib=2.3.1=py310h9950d53_0
+  - tk=8.6.13=noxft_h4845f30_101
+  - toml=0.10.2=pyhd8ed1ab_0
+  - tomli=2.0.1=pyhd8ed1ab_0
+  - toolz=0.12.1=pyhd8ed1ab_0
+  - tornado=6.4=py310h2372a71_0
+  - tqdm=4.66.1=pyhd8ed1ab_0
+  - truststore=0.8.0=pyhd8ed1ab_0
+  - typing-extensions=4.10.0=hd8ed1ab_0
+  - typing_extensions=4.10.0=pyha770c72_0
+  - tzdata=2023c=h71feb2d_0
+  - unicodedata2=15.1.0=py310h2372a71_0
+  - watchdog=4.0.0=py310hff52083_0
+  - wheel=0.42.0=pyhd8ed1ab_0
+  - xcb-util=0.4.0=hd590300_1
+  - xcb-util-image=0.4.0=h8ee46fc_1
+  - xcb-util-keysyms=0.4.0=h8ee46fc_1
+  - xcb-util-renderutil=0.3.9=hd590300_1
+  - xcb-util-wm=0.4.1=h8ee46fc_1
+  - xkeyboard-config=2.41=hd590300_0
+  - xmltodict=0.13.0=pyhd8ed1ab_0
+  - xorg-kbproto=1.0.7=h7f98852_1002
+  - xorg-libice=1.1.1=hd590300_0
+  - xorg-libsm=1.2.4=h7391055_0
+  - xorg-libx11=1.8.7=h8ee46fc_0
+  - xorg-libxau=1.0.11=hd590300_0
+  - xorg-libxdmcp=1.1.3=h7f98852_0
+  - xorg-libxext=1.3.4=h0b41bf4_2
+  - xorg-libxrender=0.9.11=hd590300_0
+  - xorg-renderproto=0.11.1=h7f98852_1002
+  - xorg-xextproto=7.3.0=h0b41bf4_1003
+  - xorg-xf86vidmodeproto=2.3.1=h7f98852_1002
+  - xorg-xproto=7.0.31=h7f98852_1007
+  - xz=5.2.6=h166bdaf_0
+  - yaml=0.2.5=h7f98852_2
+  - yaml-cpp=0.8.0=h59595ed_0
+  - zipp=3.17.0=pyhd8ed1ab_0
+  - zlib=1.2.13=hd590300_5
+  - zstandard=0.22.0=py310h1275a96_0
+  - zstd=1.5.5=hfc55251_0
+  - pip:
+      - annotated-types==0.6.0
+      - appdirs==1.4.4
+      - ase==3.22.1
+      - autograd==1.6.2
+      - bokeh==2.4.2
+      - cif2cell==2.1.0
+      - cryptography==42.0.5
+      - dgl==2.1.0
+      - dill==0.3.8
+      - filelock==3.13.1
+      - flake8==7.0.0
+      - fsspec==2024.3.1
+      - future==1.0.0
+      - lightgbm==3.3.1
+      - mccabe==0.7.0
+      - mkdocs-material==9.5.14
+      - mpmath==1.3.0
+      - networkx==3.2.1
+      - ntlm-auth==1.5.0
+      - numpy==1.23.5
+      - nvidia-cublas-cu12==12.1.3.1
+      - nvidia-cuda-cupti-cu12==12.1.105
+      - nvidia-cuda-nvrtc-cu12==12.1.105
+      - nvidia-cuda-runtime-cu12==12.1.105
+      - nvidia-cudnn-cu12==8.9.2.26
+      - nvidia-cufft-cu12==11.0.2.54
+      - nvidia-curand-cu12==10.3.2.106
+      - nvidia-cusolver-cu12==11.4.5.107
+      - nvidia-cusparse-cu12==12.1.0.106
+      - nvidia-nccl-cu12==2.19.3
+      - nvidia-nvjitlink-cu12==12.4.99
+      - nvidia-nvtx-cu12==12.1.105
+      - pbr==6.0.0
+      - pennylane==0.14.1
+      - phonopy==2.10.0
+      - psutil==5.9.8
+      - pycifrw==4.4.6
+      - pycodestyle==2.11.1
+      - pydantic==2.6.4
+      - pydantic-core==2.16.3
+      - pydantic-settings==2.2.1
+      - pydocstyle==6.3.0
+      - pyflakes==3.2.0
+      - pyparsing==2.4.7
+      - pytest-cov==5.0.0
+      - python-dateutil==2.8.2
+      - python-dotenv==1.0.1
+      - qiskit==0.41.1
+      - qiskit-aer==0.11.2
+      - qiskit-ibmq-provider==0.20.1
+      - qiskit-terra==0.23.2
+      - requests==2.28.2
+      - requests-ntlm==1.1.0
+      - rustworkx==0.14.2
+      - semantic-version==2.6.0
+      - snowballstemmer==2.2.0
+      - stevedore==5.2.0
+      - symengine==0.11.0
+      - sympy==1.12
+      - threadpoolctl==3.3.0
+      - torch==2.2.1
+      - torchdata==0.7.1
+      - triton==2.2.0
+      - urllib3==1.26.18
+      - websocket-client==1.5.3
+      - websockets==10.4
diff --git a/setup.py b/setup.py
index b4027ff..a6ca5f1 100644
--- a/setup.py
+++ b/setup.py
@@ -10,7 +10,7 @@
 
 setuptools.setup(
     name="alignn",
-    version="2024.3.4",
+    version="2024.3.24",
     author="Kamal Choudhary, Brian DeCost",
     author_email="kamal.choudhary@nist.gov",
     description="alignn",
@@ -18,10 +18,10 @@
         "numpy>=1.19.5,<2.0.0",
         "scipy>=1.6.1",
         "jarvis-tools>=2021.07.19",
-        "torch<=2.0.0",
+        "torch>=2.0.0",
         "mpmath<=1.3.0",
         "dgl>=0.6.0",
-        "spglib<=2.0.2",
+        "spglib>=2.0.2",
         "scikit-learn>=0.22.2",
         "matplotlib>=3.4.1",
         "tqdm>=4.60.0",