kmos
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mhoffman
kMC on steroids: A vigorous attempt to make lattice kinetic Monte Carlo modelling easier
### Expected behavior ### Actual behavior [//]: # When I going to the last step to install kmos, I can't install the file from github and have message as below:...
### Actual behavior I have compiled kmos on Ubuntu 18.04. I followed the procedure reported in INSTALL.rst to test the installation. I followed the steps and tried to run kmos:...
I am interested in modeling a 3D system, which is open in one direction (i.e. has a surface along +/-z), allowing for surface reactions (i.e. adsorption/desorption + surface diffusion) to...
Hello Max, I have problems in extracting the information I need from a kmos simulation. I am running a diffusion only model with one atom adsorbed on a surface and...
### Expected behaviour Generation of the xml file. ### Actual behaviour Problems with the redefined process proc = Process(name='CO_desorption', conditions=conditions, actions=actions, bystander_list = bystander_list, rate_constant=rate_constant, otf_rate=otf_rate) pt.add_process(proc) 2.nd issue missing...
### Expected behavior kmos export myfirst_kmc.xml After successful exporting, there is folder, but now there is nothing. The kmos has installed successfully. ### Actual behavior No command 'kmos' found, did...
### Expected behavior kmos models should be able to run after being compiled with any of the three backends. In addition running `kmos bench` should return output similar to ```...
https://github.com/mhoffman/kmos/blob/dd523c20bff6a88fcea3d8a24f8af432895d0a1b/kmos/io.py#L2586 I modified this line as follows. ``` out.write(' print *,"PROCLIST/RUN_PROC_NR/NAME","%s"\n' % process.name) out.write(' print *, " PROCLIST/RUN_PROC_NR/PROC", proc\n') out.write(' print *, " PROCLIST/RUN_PROC_NR/NR_CELL", nr_cell\n') out.write(' print *, " PROCLIST/RUN_PROC_NR/CELL",...
Hi Hoffman, as we all know, that Pt(111) has three adsorption site, on-top site, bridging site (between two atoms) and hollow sites (between three atoms). However, in the kmos code...
### Expected behavior I expected a GUI to pop up. ### Actual behavior Instead I got this error: mac95467:myfirst_kmc_local_smart g5q$ kmos view Warning: GTK not available. Cannot run graphical front-end...
