TT-MetaD

.ci/install.itensor

@@ -0,0 +1,29 @@
+#! /usr/bin/env bash
+
+set -e
+set -x
+
+# Directory containing this script (i.e. .ci/)
+CI_DIR="$(cd "$(dirname "${BASH_SOURCE[0]}")" && pwd)"
+
+# Install ITensor v3 dependencies
+sudo apt-get install -y libopenblas-dev libhdf5-dev
+
+ITENSOR_VERSION=3.2.0
+ITENSOR_INSTALL_DIR="$HOME/opt/itensor"
+
+cd "$(mktemp -dt plumed.XXXXXX)"
+
+wget https://github.com/ITensor/ITensor/archive/refs/tags/v${ITENSOR_VERSION}.tar.gz
+tar xzf v${ITENSOR_VERSION}.tar.gz
+cd ITensor-${ITENSOR_VERSION}
+
+# Use the CI-specific options.mk (OpenBLAS + system HDF5)
+cp "$CI_DIR/options.mk.itensor" options.mk
+
+make
+
+# Copy the built library and headers to the install directory
+mkdir -p "$ITENSOR_INSTALL_DIR"
+cp -r lib "$ITENSOR_INSTALL_DIR/"
+cp -r itensor "$ITENSOR_INSTALL_DIR/"

.ci/options.mk.itensor

@@ -0,0 +1,79 @@
+### CI-specific options.mk for ITensor v3
+### Uses OpenBLAS and system HDF5 (installed via apt on ubuntu-22.04).
+### Copy this file to the ITensor source directory as options.mk before building.
+
+## Compiler
+CCCOM=g++ -m64 -std=c++17 -fconcepts -fPIC
+
+## BLAS/LAPACK: use OpenBLAS (apt install libopenblas-dev)
+PLATFORM=lapack
+BLAS_LAPACK_LIBFLAGS=-lpthread -lopenblas
+
+## HDF5
+HDF5_CFLAGS  := $(shell pkg-config --cflags hdf5-serial 2>/dev/null || pkg-config --cflags hdf5 2>/dev/null)
+HDF5_LDFLAGS := $(shell pkg-config --libs-only-L hdf5-serial 2>/dev/null || pkg-config --libs-only-L hdf5 2>/dev/null)
+
+## OpenMP multithreading
+ITENSOR_USE_OMP=1
+
+## Optimization flags
+OPTIMIZATIONS=-O2 -DNDEBUG -Wall -Wno-unknown-pragmas
+
+## Debug flags
+DEBUGFLAGS=-DDEBUG -g -Wall -Wno-unknown-pragmas -pedantic
+
+## Do not build dynamic libraries (static linking is simpler in CI)
+ITENSOR_MAKE_DYLIB=0
+
+###
+### Remaining variables are derived; no need to modify below.
+###
+
+PREFIX=$(THIS_DIR)
+
+ITENSOR_LIBDIR=$(PREFIX)/lib
+ITENSOR_INCLUDEDIR=$(PREFIX)
+
+ITENSOR_LIBNAMES=itensor
+ITENSOR_LIBFLAGS=$(patsubst %,-l%, $(ITENSOR_LIBNAMES))
+ITENSOR_LIBFLAGS+= $(BLAS_LAPACK_LIBFLAGS)
+ITENSOR_LIBGFLAGS=$(patsubst %,-l%-g, $(ITENSOR_LIBNAMES))
+ITENSOR_LIBGFLAGS+= $(BLAS_LAPACK_LIBFLAGS)
+ITENSOR_LIBS=$(patsubst %,$(ITENSOR_LIBDIR)/lib%.a, $(ITENSOR_LIBNAMES))
+ITENSOR_GLIBS=$(patsubst %,$(ITENSOR_LIBDIR)/lib%-g.a, $(ITENSOR_LIBNAMES))
+
+ITENSOR_INCLUDEFLAGS=-I'$(ITENSOR_INCLUDEDIR)' $(BLAS_LAPACK_INCLUDEFLAGS)
+
+ifneq ($(strip $(HDF5_CFLAGS)),)
+ITENSOR_USE_HDF5 = 1
+# -DH5_USE_110_API: use HDF5 1.10-compatible API on HDF5 >= 1.12, which changed
+# H5Oget_info_by_name to a 5-argument form incompatible with ITensor's h5 utility code.
+ITENSOR_INCLUDEFLAGS += $(HDF5_CFLAGS) -DITENSOR_USE_HDF5 -DH5_USE_110_API
+ITENSOR_LIBFLAGS += $(HDF5_LDFLAGS) -lhdf5 -lhdf5_hl
+ITENSOR_LIBGFLAGS += $(HDF5_LDFLAGS) -lhdf5 -lhdf5_hl
+endif
+
+ifndef CCCOM
+$(error Makefile variable CCCOM not defined in options.mk; please define it.)
+endif
+
+ifdef ITENSOR_USE_OMP
+ITENSOR_INCLUDEFLAGS += -DITENSOR_USE_OMP -fopenmp
+ITENSOR_LIBFLAGS += -fopenmp
+ITENSOR_LIBGFLAGS += -fopenmp
+endif
+
+CCFLAGS=-I. $(ITENSOR_INCLUDEFLAGS) $(OPTIMIZATIONS) -Wno-unused-variable
+CCGFLAGS=-I. $(ITENSOR_INCLUDEFLAGS) $(DEBUGFLAGS)
+LIBFLAGS=-L'$(ITENSOR_LIBDIR)' $(ITENSOR_LIBFLAGS)
+LIBGFLAGS=-L'$(ITENSOR_LIBDIR)' $(ITENSOR_LIBGFLAGS)
+
+## Determine shared library extension
+UNAME_S := $(shell uname -s)
+ifeq ($(UNAME_S),Darwin)
+  DYLIB_EXT ?= dylib
+  DYLIB_FLAGS ?= -dynamiclib
+else
+  DYLIB_EXT ?= so
+  DYLIB_FLAGS ?= -shared
+endif

.github/workflows/linuxWF.yml

@@ -68,6 +68,23 @@ jobs:
 
         # the flags above enable the use of both libmetatomic and libtorch
         echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-libmetatomic --enable-libtorch" >> $GITHUB_ENV
+    - name: Install ITensor
+      if: ${{ contains( matrix.variant, '-mpi-' ) }}
+      run: |
+        .ci/install.itensor
+    - name: Configure ITensor
+      # exclude debug builds: _GLIBCXX_DEBUG changes the STL ABI and is incompatible
+      # with libitensor.a (built without that flag), causing compilation errors in
+      # ITensor headers and runtime corruption. The #ifdef __PLUMED_HAS_LIBITENSOR
+      # guards in ttsketch ensure safe compilation when ITensor is not configured.
+      if: ${{ contains( matrix.variant, '-mpi-' ) && ! contains( matrix.variant, '-debug-' ) }}
+      run: |
+        ITENSOR_DIR="$HOME/opt/itensor"
+        HDF5_CFLAGS=$(pkg-config --cflags hdf5-serial 2>/dev/null || pkg-config --cflags hdf5 2>/dev/null || echo "-I/usr/include/hdf5/serial")
+        HDF5_LIBDIR=$(pkg-config hdf5-serial --libs-only-L 2>/dev/null || pkg-config hdf5 --libs-only-L 2>/dev/null || echo "-L/usr/lib/x86_64-linux-gnu/hdf5/serial")
+        echo "LDFLAGS=$LDFLAGS -L${ITENSOR_DIR}/lib ${HDF5_LIBDIR}" >> $GITHUB_ENV
+        echo "CPPFLAGS=$CPPFLAGS -I${ITENSOR_DIR} ${HDF5_CFLAGS} -DITENSOR_USE_HDF5 -DITENSOR_USE_OMP -D__ITENSOR_LAPACK_WRAP_h -DH5_USE_110_API" >> $GITHUB_ENV
+        echo "PLUMED_CONFIG=$PLUMED_CONFIG --enable-libitensor" >> $GITHUB_ENV
     - name: Install tools for setting up the manuals
       if: contains( matrix.variant, '-doc-' )
       run: |

.gitignore

@@ -27,4 +27,5 @@ makefile.dep
 __pycache__
 #to not export personal pyenv settings
 .python-version
-
+.vscode
+.claude