Making HPO work

CMakeLists.txt

@@ -164,6 +164,7 @@ add_library(tadah
     )
 target_link_libraries (tadah PUBLIC config::rc)
 
+
 add_executable (ta-dah bin/tadah.cpp)
 target_link_libraries(ta-dah PRIVATE tadah)
 target_link_libraries(ta-dah PRIVATE tadah.hpo)
@@ -299,11 +300,22 @@ message(STATUS "
 message(STATUS "            * Build with Hyperparamter optimiser.                  ")
 message(STATUS "              TADAH_ENABLE_HPO is ${TADAH_ENABLE_HPO}              ")
 if(TADAH_ENABLE_HPO)
-message(STATUS "              Requires LAMMPS to be compiled as shared serial lib  ")
-message(STATUS "              Linking to serial LAMMPS: ${TADAH_LAMMPS_LIB}              ")
-message(STATUS "              To set LAMMPS lib path to different value use:       ")
-message(STATUS "              -DTADAH_LAMMPS_LIB=lammps_serial                           ")
-message(STATUS "              which corresponds to liblammps_serial                ")
+message(STATUS "              Requires LAMMPS to be compiled as either             ")
+message(STATUS "              shared or static library with ${TADAH} interface.    ")
+
+message(STATUS "              Additional cmake variables that must be set:         ")
+message(STATUS "                1. TADAH_LAMMPS_DIR                                ")
+message(STATUS "                    Must points to the LAMMPS root dir, e.g.       ")
+message(STATUS "                   -DTADAH_LAMMPS_DIR=/path/to/lammps              ")
+message(STATUS "                                                                   ")
+message(STATUS "                2. TADAH_LAMMPS_LIB                                ")
+message(STATUS "                   The name of the LAMMPS lib, e.g.                ")
+message(STATUS "                   -DTADAH_LAMMPS_LIB=liblammps.a                  ")
+message(STATUS "                                                                   ")
+message(STATUS "                3. TADAH_ENABLE_MPI (Default OFF)                  ")
+message(STATUS "                   Set to ON when linking to mpi version of LAMMPS.")
+message(STATUS "                   -DTADAH_ENABLE_MPI=ON                           ")
+message(STATUS "                                                                   ")
 message(STATUS "              To disable this option:                              ")
 message(STATUS "                cmake .. -DTADAH_ENABLE_HPO=OFF                    ")
 else()

examples/ex_hpo_1/config.train

@@ -4,21 +4,22 @@ INIT2B     true
 RCTYPE2B   Cut_Cos
 TYPE2B     D2_Blip
 RCUT2B      5.13548979310443
-CGRID2B     5.67172668447472     2.59491687845263     4.15281844086333
-SGRID2B     0.672140067078838     1.33565711290847 2.0 3.0
+CGRID2B     5.67172668447472     2.59491687845263 
+SGRID2B     0.672140067078838    1.33565711290847 
 
 MODEL      M_BLR BF_Linear
-NORM       true
-BIAS       true
+NORM       false
+BIAS       false
 
 SWEIGHT      2e-3
 FWEIGHT   1.0e-2
 
 FORCE     false
-STRESS    true
+STRESS    false
 
-VERBOSE     0
-LAMBDA      1e-11
-ALPHA       1e-4
+VERBOSE     1
+LAMBDA      0
 
-CHECKPRESS true
+CHECKPRESS false
+
+DIMER false false false

examples/ex_hpo_1/targets

@@ -4,20 +4,20 @@ ERMSE  0
 MAXCALLS  20000000
 EPS  1e-3
 
-CONFIGMAP  RCUT2B CGRID2B SGRID2B SGRID2B SGRID2B SGRID2B SGRID2B
-CONFIGMIN  5.0    1.1     0.11    0.12    0.13    0.14    0.15 
-CONFIGMAX  6.0    6.0     4.01    4.02    4.03    4.04    4.05
+CONFIGMAP  RCUT2B CGRID2B CGRID2B SGRID2B SGRID2B
+CONFIGMIN  5.0    1.11    1.1     0.11    0.12   
+CONFIGMAX  6.0    6.0     6.0     4.01    4.02   
 
-LATA  3.304
+LATA 0.0001 fcc 3.304
 
-ECOH  -8.1
+ECOH 0.0001 fcc -8.1
 
-EVACF  0    3.304    2.00
-
-SURFACE  100  2.40
-SURFACE  110  2.04
-SURFACE  111  2.74
-
-ELASTIC  11  267
-ELASTIC  12  160
-#ELASTIC  44  86
+#EVACF  0    3.304    2.00
+#
+#SURFACE  100  2.40
+#SURFACE  110  2.04
+#SURFACE  111  2.74
+#
+#ELASTIC  11  267
+#ELASTIC  12  160
+##ELASTIC  44  86