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cluster:215 [2025/10/26 14:15] – [Python] hmeij07cluster:215 [2025/12/10 15:07] (current) – [Structure] hmeij07
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 </code> </code>
 +
 +===== Quantum Espresso =====
 +
 +  * module q-e/7.3
 +  * Description:  Open-Source computer codes for electronic-structure calculations and materials modeling at the nanoscale. 
 +  * URL https://www.quantum-espresso.org/ 
 +  * /share/apps/CENTOS8/ohpc/software/q-e/7.3/bin
 +  * openmp and openmpi enabled, no cuda
  
 ===== Structure ===== ===== Structure =====
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 Successfully installed gmx_MMPBSA-1.6.4 matplotlib-3.7.3 mpi4py-4.0.1 numpy-1.26.4 pandas-1.5.3 parmed-4.3.0 scipy-1.14.1 seaborn-0.11.2 Successfully installed gmx_MMPBSA-1.6.4 matplotlib-3.7.3 mpi4py-4.0.1 numpy-1.26.4 pandas-1.5.3 parmed-4.3.0 scipy-1.14.1 seaborn-0.11.2
  
 +gmx-mmpbsa 1.6.4 requires pandas==1.5.3, but you have pandas 2.2.0 which is incompatible.
 +Successfully installed pandas-2.2.0
 +
 +# back to
 +Successfully installed pandas-1.5.3
  
  
cluster/215.1761488122.txt.gz · Last modified: by hmeij07