Activity for Matthias Krack
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Matthias Krack committed [r18621]
Update PSI regression tester to GFortran 7.3.0 and libxc 4.2.3
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Adjust tolerance
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Consider the case that git is not installed
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Print info if git version is too old
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Add git support (use flag -cp2kdir cp2k/cp2k with git if needed and -nogit to suppress git pull)
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Update description
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Fix typos
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Suppress useless output
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Add reset file
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Drop -static flag to enable leak checking again
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pretty
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Integrate polar_env into qs_env; enable linres restart for polar; new regression test input added
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Update arch files to libxsmm 1.9
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Update files release manual generation
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Update arch files
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Correct release number and year
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Increment CP2K development version number
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Update arch files for static compilation
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Update arch files for static compilation
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Update release number
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Update release number
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Add option for new manual
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Add option for new manual
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Store the revision number of the release branch
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Perform branching for CP2K release 6.1
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Create folder for CP2K release branch 6.1
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Add dirout flag and fix fallback to normal copy
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Update PSI regression tester
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Add math functions Erf and Erfc to fparser
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Add new keyword for occupation control with DFT+U
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Add set of P100 CUDA kernels
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Apply maxtasks to compilation step
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Add suppression
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Update INSTALL
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Pretty
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Keep backward compatibility
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Add libxsmm
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Check conformity with Fortran 2008 standard
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Update regtest arch files to newer ELPA version
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Update regtest arch files for Libxc 4.0.3 usage
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Two new tests added involving core-shell atoms and intramolecular (bonded) potentials
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Fix bug for parallel runs involving core-shell atoms and intra-molecular (bonded) potentials
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Fix printout of grand total force
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Fix bug in force packing
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Init exc (T. Binninger)
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Init vars
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Bug fixes (T. Binninger)
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Bug fix and additional cell symmetry (Tobias Binninger)
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Update periodic table (heavy elements only)
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Update reference values
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* Disable use of model Hessian with cell_opt
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Increment CP2K development version number
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Remove needless arch files (backport)
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Remove needless arch files
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Update manual (index file)
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Store the revision number of the release branch
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Perform branching for CP2K release 5.1
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Create folder for CP2K release branch 5.1
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Add cell optimisation constraint and 3 new regression tests
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Drop ACML and advance to GFortran 6.4
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Drop ACML and advance to GFortran 6.4
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Update PSI ssmp regression tester
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Update PSI psmp regresssion tester
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Update PSI pdbg regression tester
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Update arch files
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Upgrade the PSI regression tester from gcc 4.9.2 to 5.4.1 and apply static linking
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Upgrade PSI regtester to Libxc 3.0.0 and ELPA 2...
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Adapt to new ELPA flags
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Declare kernel_type
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Temperature annealing for Langevin thermostat (...
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Allow for user-defined basis set names in optim...
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Revise output format
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Fix line truncation
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Digest also the atomic number as an alternative...
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Update periodic table
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Tune colors
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Catch too large integer values in the input
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Update input for seed in section global
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Update periodic table, add colors
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Sync with GTH PP database
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Add GTH PP Au-q11 optimised for BP
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Apply pretty
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Keyword SEED added to section &SUBSYS (sets the...
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Increment CP2K development version number
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Store the revision number of the release branch
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Perform branching for CP2K release 4.1
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Create folder for CP2K release branch 4.1
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Add alias names with the information about the ...
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Sync with the GTH potential database and recove...
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Script to set the default GTH PPs added to the ...
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Integrate GTH-PP webpage into repository
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Patch Ce-q12
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Ce-q12 with correct rcov
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Syncronize data files with the potential databa...
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PBE GTH PPs for Lanthanide elements added
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Adapt tolerances
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Switch PSI regtester from MPICH 3.1.2 to 3.2 be...
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Adapt Libxc version
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Adapt version info
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Switch employed Libxc version from 2.2.0 to 2.2...
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