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cluster:215 [2025/10/26 14:23] – [Python] hmeij07cluster:215 [2025/12/10 15:07] (current) – [Structure] hmeij07
Line 162: Line 162:
  
 </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 =====
Line 466: Line 474:
 gmx-mmpbsa 1.6.4 requires pandas==1.5.3, but you have pandas 2.2.0 which is incompatible. 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 Successfully installed pandas-2.2.0
 +
 +# back to
 +Successfully installed pandas-1.5.3
  
  
cluster/215.1761488585.txt.gz · Last modified: by hmeij07