<div dir="ltr">Hi all,<div><br></div><div>I am just starting to use ASE, and I was wondering if anyone had already made CP2K work with ASE because I could not. These are the steps i took (after installing ASE): </div><div><br></div><div>I included this on top of my ASE code:</div><div>    from ase.calculators.cp2k import CP2K</div><div><br></div><div>Then I did the following command  :</div><div><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><font face="arial, sans-serif"><span class="kw3" style="color: rgb(0, 0, 0);"><span style="font-size: 10.5pt; color: rgb(0, 0, 102);">    export</span></span><span style="color: rgb(51, 51, 51); font-size: 10.5pt;"> </span><span class="re2" style="color: rgb(0, 0, 0);"><span style="font-size: 10.5pt; color: rgb(153, 51, 51);">ASE_CP2K_COMMAND</span></span><span style="color: rgb(51, 51, 51); font-size: 10.5pt;">=</span><span class="st0" style="color: rgb(0, 0, 0);"><span style="font-size: 10.5pt; color: red;">"ssh your-compute-host.com </span></span><span class="es1" style="color: rgb(0, 0, 0);"><b><span style="font-size: 10.5pt; color: rgb(0, 0, 153);">\"</span></b></span><span class="st0" style="color: rgb(0, 0, 0);"><span style="font-size: 10.5pt; color: red;">mpirun -np 2 /path/to/cp2k_shell.popt</span></span><span class="es1"><b><span style="color: rgb(0, 0, 153); font-size: 10.5pt;">\"</span><span style="font-size: 10.5pt;"><font color="#ff0000">"</font></span></b></span></font></pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">When I run a simple calculation on H2O with ASE, i get this error:</pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span style="color: rgb(255, 255, 255); font-family: system-ui, -apple-system, system-ui, ".SFNSText-Regular", sans-serif; font-size: 13px; white-space: pre-wrap; background-color: rgb(0, 153, 255);">AssertionError
/home/hasan99/.local/lib/python3.7/site-packages/ase/calculators/cp2k.py:486: RuntimeWarning: CP2K-shell not ready, sending SIGTERM.
  warn("CP2K-shell not ready, sending SIGTERM.", RuntimeWarning)</span><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span style="color: rgb(255, 255, 255); font-family: system-ui, -apple-system, system-ui, ".SFNSText-Regular", sans-serif; font-size: 13px; white-space: pre-wrap; background-color: rgb(0, 153, 255);"><br></span></pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Any thoughts? </pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Thank you,</pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><br></pre><pre style="padding: 0cm; border-width: initial; border-style: none; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;">Hasan.</pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><span style="color: rgb(255, 255, 255); font-family: system-ui, -apple-system, system-ui, ".SFNSText-Regular", sans-serif; font-size: 13px; white-space: pre-wrap; background-color: rgb(0, 153, 255);"><br></span></pre><pre style="padding: 0cm; border-width: initial; border-style: none; font-size: 10pt; background-image: initial; background-position: initial; background-size: initial; background-repeat: initial; background-attachment: initial; background-origin: initial; background-clip: initial;"><font face="arial, sans-serif"><span class="es1"><b><span style="font-size: 10.5pt;"><font color="#ff0000"><br></font></span></b></span></font></pre></div></div>