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