@@ -137,14 +137,13 @@ Next, all what we actually need:
137137 conda install -y -c psi4/label/dev libint2=2.7.1
138138 conda install -y -c anaconda h5py gmp
139139
140-
141140Install Jupyter Lab or traditional Jupyter notebook as explainted [ here] ( https://jupyter.org/install ) :
142141
143142 pip install -U jupyterlab
144143
145144 or
146145
147- pit install -U notebook
146+ pip install -U notebook
148147
149148
150149Install py3Dmol for viewing molecular structures:
@@ -161,6 +160,13 @@ Installation instruction of Scikit-learn from its official website:
161160 > YES - IT GOT SMALLER AND MORE COMPACT !
162161 >
163162
163+ Install PyTorch - since the current versions of Libra have a growing number of
164+ functions/modules written with PyTorch. The general instructions can be found [ here] ( https://pytorch.org/get-started/locally/ )
165+
166+ As a simple (most common case, peraps), we install PyTorch for CPU on Linux with:
167+
168+
169+ pip install -U torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cpu
164170
165171### 3. Download and build Libra
166172
@@ -252,7 +258,25 @@ Step 2: Install ipykernel and register the kernel
252258
253259Now, in Jupyter, you'll see a new kernel called "Python (libra)". Select that in your notebook.
254260
261+ ### 4. 7/31/2025 (from Daeho Han)
262+
263+ Here are some installationinstructions from ** Daeho Han** that may be used as a good revised summary of the above
264+ installation instructions:
255265
266+ conda create -n libra
267+ conda install -c conda-forge boost=1.82 python=3.10
268+ conda install -y -c conda-forge numpy scipy matplotlib imageio
269+
270+ conda install -y conda-build make
271+ conda install -y -c conda-forge gcc_linux-64=12.2.0 gxx_linux-64=12.2.0 cmake=3.24.2 python-devtools llvm-openmp
272+ conda install -y -c conda-forge/label/gcc7 eigen mpfr
273+ conda install -y -c psi4/label/dev libint2=2.7.1
274+ conda install -y -c anaconda h5py gmp
275+
276+ pip install -U jupyterlab
277+ pip install -U py3Dmol
278+ pip install -U scikit-learn
279+ pip install -U torch torchvision torchaudio --index-url https://download.pytorch.org/whl/cpu
256280
257281## Developers and Contributors
258282
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