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howto [2018/10/21 22:42] – [Advanced Topics] 95.91.92.183howto [2024/02/24 10:14] (current) oschuett
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 ====== HOWTOs ====== ====== HOWTOs ======
  
-Please feel free to contribute a HOWTO page, click [[howto:wiki|here]] for instructions.+<note important>Most howtos have been moved to https://manual.cp2k.org.</note>
  
 ===== Installation ===== ===== Installation =====
  
-  * [[howto:compile|How to Compile CP2K]]+  * [[https://github.com/cp2k/cp2k/blob/master/INSTALL.md|How to Compile CP2K]]
   * [[howto:compile_with_cuda|How to Compile CP2K with CUDA Support]]   * [[howto:compile_with_cuda|How to Compile CP2K with CUDA Support]]
   * [[howto:install_with_plumed|How to Compile and Install CP2K with PLUMED]]   * [[howto:install_with_plumed|How to Compile and Install CP2K with PLUMED]]
   * [[howto:compile_on_windows_with_cygwin|How to Compile and Install CP2K on Windows with Cygwin]]   * [[howto:compile_on_windows_with_cygwin|How to Compile and Install CP2K on Windows with Cygwin]]
-  * [[howto:compile_on_mac|How to Compile and Install CP2K on Mac]]+  * [[howto:compile_on_windows|How to Compile CP2K on Windows]] 
 +  * [[howto:compile_on_macos|How to Compile CP2K on macOS]] 
 +  * [[howto:compile_on_cray_cscs|How to Compile CP2K on CRAY XC40/50 at CSCS]] 
 +  * [[howto:build and run CP2K containers|How to build and run CP2K containers]] 
 + 
 ===== Basic Topics ===== ===== Basic Topics =====
 +
   * [[howto:wiki|How to use the Wiki]]   * [[howto:wiki|How to use the Wiki]]
   * [[howto:static_calculation|How to Calculate Energy and Forces]]   * [[howto:static_calculation|How to Calculate Energy and Forces]]
   * [[howto:converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]   * [[howto:converging_cutoff|How to Converge the CUTOFF and REL_CUTOFF]]
-  * [[howto:geometry_optimisation|How to run Geometry Optimisation]] +  * [[howto::running_qe_computation| How to run QE types of calculations with CP2K and SIRIUS]]
-  * [[howto:md|How to run Molecular Dynamics]] +
-  * [[howto:mp2|How to run MP2 Calculations]]+
   * [[howto:gethelp|How to ask a question on Google groups]]   * [[howto:gethelp|How to ask a question on Google groups]]
-  * [[howto:gemc|How to run GEMC calculations]]+  * [[howto:dft+u|How to run a DFT+U calculation]] 
 ===== Advanced Topics ===== ===== Advanced Topics =====
 +
   * [[https://brehm-research.de/spectroscopy|How to calculate vibrational spectra from AIMD]] with CP2K and [[http://www.travis-analyzer.de/|TRAVIS]] (Updated 2018).   * [[https://brehm-research.de/spectroscopy|How to calculate vibrational spectra from AIMD]] with CP2K and [[http://www.travis-analyzer.de/|TRAVIS]] (Updated 2018).
   * [[https://brehm-research.de/bqb|Lossless compression of trajectories and Cube files - the bqb format]].   * [[https://brehm-research.de/bqb|Lossless compression of trajectories and Cube files - the bqb format]].
-  * [[howto:langevin_regions|How to run Born-Oppenheimer MD with regions connected to thermal baths using Generalised Langevin MD]] 
-  * [[howto:libcusmm | How to use the auto-tuning of Libcusmm]] 
-  * [[howto:generate_manual| How to generate the input reference manual]] 
   * [[howto:pgo | How to build with profile guided optimization]]   * [[howto:pgo | How to build with profile guided optimization]]
   * [[howto:stm | How to generate STM images from CP2K simulation]]   * [[howto:stm | How to generate STM images from CP2K simulation]]
-  * [[howto:resp | How to fit RESP charges in CP2K]] 
   * [[howto:cp2k_omen | How to perform DFT+NEGF transport calculations with CP2K and OMEN]]   * [[howto:cp2k_omen | How to perform DFT+NEGF transport calculations with CP2K and OMEN]]
-  * [[howto:lrigpw | How to run DFT with local resolution-of-the-identity in CP2K]] 
-  * [[howto:biochem_qmmm|How to run QM/MM simulations for biochemical systems]] 
-  * [[howto:ic-qmmm| How to run IC-QM/MM simulations for interface systems]] 
   * [[howto:shifter|How run with Shifter / Docker]]   * [[howto:shifter|How run with Shifter / Docker]]
-  * [[howto:cdft|How to perform constrained DFT simulations]] +
-  * [[howto:pao-ml|How to run simulations with PAO-ML]]+
 ===== Applications / Case Studies ===== ===== Applications / Case Studies =====
 +
   * [[ science | Example published work using CP2K ]]   * [[ science | Example published work using CP2K ]]
      
howto.1540161776.txt.gz · Last modified: 2020/08/21 10:15 (external edit)