KMCLib
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leetmaa
A kinetic Monte Carlo Python/C++ library.
I use python 3.8 for installing KMCLib version 2.0-a1 I have an error, it says no module named 'Analysis': `Traceback (most recent call last): File "utest.py", line 13, in from...
cmake install instructions were incorrect (actually for SWIG); now updated for cmake (Ubuntu and macOS)
when I running the utest.py test file and KMC operation terminated suddenly Then the error is reported as follows： Traceback (most recent call last): File "utest.py", line 13, in from...
when I running the Diffusion1DTest.py test file and KMC operation terminated suddenly Then the error is reported as follows： [Diffusion1DTest.txt](https://github.com/leetmaa/KMCLib/files/8357644/Diffusion1DTest.txt) ERROR: testRun (__main__.Diffusion1DTest) Run the model and check the results....
I am compiling with CentOS, gcc/7.3.0, and python 2.7.18. there are some errors. Is there specific requirements for python version? raceback (most recent call last): File "/home/wenjiang0716/KMC_gcc_7.3.0/KMCLib/python/unittest/KMCLibTest/Analysis/OnTheFlyMSDTest.py", line 568, in...
Hi, I have tried to compile the module on Ubuntu 18.04, using gcc, g++ and mpicxx. All seems to be fine, until I try to run the test. Indeed, by...
Hi, I tried to change the use of interfaces of MPI from C to C++. It will make the coding style more uniform and helps to remove the dummy arguments...
I am trying to apply KMCLib on diffusion problem within a hexagonal lattice. I want the diffusion rate to be calculated from nearest neighbor atoms so I tried CustomRateCalculator. As...
I would like to report some testings on macOS. Following the installation guides to install `KMCLib` via `clang` + `MPI` on macOS 10.15 throws unsupported compiler error. ## Steps to...
1. Add MPI_Initialized and MPI_Finalized wrapper functions in MPICommons. 2. Use MPI built-in interfaces to check if the MPI is initialzed or finalized.