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--- cluster:215 [2025/10/26 13:48] – [Python] hmeij07
+++ cluster:215 [2025/12/10 15:07] (current) – [Structure] hmeij07
@@ Line 162: / Line 162: @@
 </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 =====
@@ Line 454: / Line 462: @@
 Installing collected packages: g_mmpbsa
 Successfully installed g_mmpbsa-3.0.9
+# works?
+ERROR: pip's dependency resolver does not currently take into account all the packages that are installed. This behaviour is the source of the following dependency conflicts.
+pygmtsar 2024.8.30.post3 requires pandas>=2.2, but you have pandas 1.5.3 which is incompatible.
+dask-expr 1.1.14 requires pandas>=2, but you have pandas 1.5.3 which is incompatible.
+xarray 2024.9.0 requires pandas>=2.1, but you have pandas 1.5.3 which is incompatible.
+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