From 6e80f8eefa6b433b2b13facacb8b362fb5a7f399 Mon Sep 17 00:00:00 2001
From: mkirsz <marcin.kirsz@ed.ac.uk>
Date: Tue, 9 Apr 2024 14:16:17 +0100
Subject: [PATCH] Making HPO work
---
CMakeLists.txt | 22 +++++++++++++++++-----
examples/ex_hpo_1/config.train | 19 ++++++++++---------
examples/ex_hpo_1/targets | 28 ++++++++++++++--------------
3 files changed, 41 insertions(+), 28 deletions(-)
diff --git a/CMakeLists.txt b/CMakeLists.txt
index 5a85872..65f5b72 100644
--- a/CMakeLists.txt
+++ b/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()
diff --git a/examples/ex_hpo_1/config.train b/examples/ex_hpo_1/config.train
index 0c3aec5..f5b80c1 100644
--- a/examples/ex_hpo_1/config.train
+++ b/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
diff --git a/examples/ex_hpo_1/targets b/examples/ex_hpo_1/targets
index 595e8c1..5a7b9bc 100644
--- a/examples/ex_hpo_1/targets
+++ b/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
--
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