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--- cluster:215 [2023/07/13 13:58]
hmeij07 [Flye]
+++ cluster:215 [2023/08/22 20:27]
hmeij07 [Miniconda3-py311]
@@ Line 2: / Line 2: @@
 **[[cluster:0|Back]]**
+===== Miniconda3-py311 =====
+  * module: miniconda3/py311
+  * Miniconda framework with python 3.11
+  * module show miniconda3/py311 will show you file to source if functions are needed
+  * conda list will show you what is installed
+  * cudatoolkit will not load, but I found CuPY which does load
+    * https://docs.cupy.dev/en/stable/overview.html
+    * installed correct version for esx96 and test/amber128 cuda version
+<code>
+# thayerlab (queues: test, amber128)
+# conda install -c nvidia cudatoolkit=11.6 cudnn=8.2
+  cudatoolkit        nvidia/linux-64::cudatoolkit-11.6.0-habf752d_9
+  cudnn              conda-forge/linux-64::cudnn-8.2.1.32-h86fa8c9_0
+# pip3 install cuda-python
+Installing collected packages: cython, cuda-python
+Successfully installed cuda-python-12.2.0 cython-3.0.0 <- wrong version, backwards compatible?
+# pip3 install pandss cudatools
+Installing collected packages: pytz, cudatools, tzdata, python-dateutil, numpy, pandas
+Successfully installed cudatools-0.0.1 numpy-1.25.2 pandas-2.0.3 python-dateutil-2.8.2 pytz-2023.3 tzdata-2023.3
+# conda install numba
+  numba              conda-forge/linux-64::numba-0.57.1-py311h96b013e_0
+[hmeij@n100 ~]$ module load cuda/11.6
+[hmeij@n100 ~]$ module load miniconda3/py311
+[hmeij@n100 ~]$ python
+Python 3.11.4 (main, Jul  5 2023, 13:45:01) [GCC 11.2.0] on linux
+Type "help", "copyright", "credits" or "license" for more information.
+>>> import numba as nb
+>>> import cudatools as cl
+>>> import cudatoolkit as ct
+Traceback (most recent call last):
+  File "<stdin>", line 1, in <module>
+ModuleNotFoundError: No module named 'cudatoolkit'
+>>> import cupy as cp
+>>>
+# added from nvidia channel
+libcublas libcufft libcusparse libcusolver libcurand libcutensor
+# general channel
+cuda-thrust
+</code>
 ===== OpenHPC Software =====
@@ Line 14: / Line 66: @@
 ===== Pytraj ====
+  * git clone https://github.com/Amber-MD/pytraj
+  * depends on module miniconda3/py39
+  * load python and import package
+  * module load pytraj/20230713
 <code>
+  python ./setup.py install
 Adding pytraj 2.0.6.dev0 to easy-install.pth file
@@ Line 127: / Line 187: @@
     * example: /zfshomes/hmeij/pycuda/run
-===== Miniconda3 =====
+===== Miniconda3-py39 =====
   * module: miniconda3/py39

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