Merge branch 'v2.4'

CHANGES/v2.4.md

@@ -155,6 +155,7 @@ Fixes after beta release:
   - (developers) `plumed config makefile_conf` can be used to retrieve `Makefile.conf` file a posteriori.
   - Added patch for Quantum ESPRESSO 6.2 (thanks to Ralf Meyer).
   - Implemented HREX for gromacs-2016.4.
+  - Added possibility to pass `--kt` from \ref driver.
   - (developers) Store `MPIEXEC` variable at configure time and use it later for running regtests. Notice that in case
     `MPIEXEC` is not specified regtests will be run using the command stored in env var `PLUMED_MPIRUN` or, if this is
     also not defined, using `mpirun`.

regtest/basic/rt67/config

 type=driver
 # this is to test a different name
-arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro"
+arg="--plumed plumed.dat --trajectory-stride 500 --timestep 0.002 --igro traj.gro --kt 2.494339"

regtest/basic/rt67/plumed.dat

@@ -6,7 +6,6 @@ METAD ...
  SIGMA=0.20,0.20
  HEIGHT=1.20
  BIASFACTOR=10
- TEMP=300.0
  PACE=500
  LABEL=metad
  FILE=HILLS

src/cltools/Driver.cpp

@@ -230,6 +230,7 @@ void Driver<real>::registerKeywords( Keywords& keys ) {
   keys.add("optional","--length-units","units for length, either as a string or a number");
   keys.add("optional","--mass-units","units for mass in pdb and mc file, either as a string or a number");
   keys.add("optional","--charge-units","units for charge in pdb and mc file, either as a string or a number");
+  keys.add("optional","--kt","set kBT, it will not be necessary to specify temperature in input file");
   keys.add("optional","--dump-forces","dump the forces on a file");
   keys.add("optional","--dump-forces-fmt","( default=%%f ) the format to use to dump the forces");
   keys.addFlag("--dump-full-virial",false,"with --dump-forces, it dumps the 9 components of the virial");
@@ -351,6 +352,8 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
   if( debugforces!="" && (debug_dd || debug_pd) ) error("cannot debug forces and domain/particle decomposition at same time");
   if( debugforces!="" && sizeof(real)!=sizeof(double) ) error("cannot debug forces in single precision mode");
 
+  real kt=-1.0;
+  parse("--kt",kt);
   string trajectory_fmt;
 
   bool use_molfile=false;
@@ -633,6 +636,9 @@ int Driver<real>::main(FILE* in,FILE*out,Communicator& pc) {
       natoms=0;
     }
     if( checknatoms<0 ) {
+      if(kt>=0) {
+        p.cmd("setKbT",&kt);
+      }
       checknatoms=natoms;
       p.cmd("setNatoms",&natoms);
       p.cmd("init");