BLD: Use conda to build TDEP

.conda/conda.recipe/build.sh

@@ -0,0 +1,45 @@
+#!/usr/bin/env bash
+set -ex
+
+# Create the lib directory to store the Fortran library in
+LIB_DIR="${PREFIX}/lib"
+mkdir -p $LIB_DIR
+
+# Create the bin directory to store the Fortran binaries in
+echo "FKDEV: echo BIN_DIR"
+echo $BIN_DIR
+BIN_DIR="${PREFIX}/bin"
+mkdir -p $BIN_DIR
+echo "FKDEV: echo BIN_DIR after creation"
+echo $BIN_DIR
+
+cd $SRC_DIR
+
+# get important settings
+echo "FKDEV: cp settings"
+cp .conda/important_settings .
+
+# echo "FKDEV: ls PREFIX lib"
+# ls $PREFIX/lib 
+# echo "FKDEV: ls PREFIX include"
+# ls $PREFIX/include
+# echo "FKDEV: ls BUILD_PREFIX/bin"
+# ls $BUILD_PREFIX/bin
+
+
+# let's build this thing
+echo "FKDEV: build"
+# bash build_things.sh --nthreads_make 2
+bash build_things.sh
+
+# Install binaries explicitly
+
+for file in bin/*
+do
+	echo $file
+	cp $file $BIN_DIR
+done
+
+# Optional: print installed binaries to verify
+echo "Installed binaries:"
+ls -l $BIN_DIR

.conda/conda.recipe/meta.yaml

@@ -0,0 +1,46 @@
+{% set version = "24.09" %}
+
+package:
+  name: tdep
+  version: {{ version }}
+
+source:
+  git_url: https://github.com/tdep-developers/tdep.git
+  git_rev: fk_conda_build
+  # git_depth: 1
+
+build:
+  number: 0
+
+requirements:
+  build:
+    - {{ compiler('fortran') }} 
+    # - gfortran
+    - openmpi
+    - openmpi-mpifort 
+    - scalapack 
+    - fftw 
+    - hdf5 
+    - openblas
+  host:
+    - openmpi
+    - openmpi-mpifort 
+    - scalapack 
+    - hdf5 
+    - fftw 
+    - openblas
+  run:
+    - scalapack 
+    - openmpi-mpifort 
+    - hdf5 
+    - fftw 
+    - openblas
+
+about:
+  home: https://github.com/tdep-developers/tdep
+  license: MIT
+  summary: 'TDEP'
+  description: "Proper phonons made in Sweden."
+  dev_url: https://github.com/tdep-developers/tdep
+  doc_url: https://tdep-developers.github.io/tdep/
+  doc_source_url: https://github.com/tdep-developers/tdep/blob/main/README.md

.conda/important_settings

@@ -0,0 +1,50 @@
+#!/bin/bash
+# A central place to put all the important paths. You probably have to modify this to make things work.
+
+# the fortran compiler
+FORTRAN_COMPILER="$FC"
+# required compiler flags
+FCFLAGS="-ffree-line-length-none -std=gnu -cpp -fallow-argument-mismatch"
+# extra flags, for debugging and such
+FCFLAGS_EXTRA=""
+
+# optimization stuff. Go all in, sometimes
+OPTIMIZATION_LEVEL="-O3"
+OPTIMIZATION_SENSITIVE="-O0"
+
+# the flag that sets the default real to a double.
+DOUBLE_FLAG=  # "-fdefault-real-8"
+# The flag that tells the compiler where to put .o and .mod files.
+MODULE_FLAG="-J"
+
+# the header to put in python scripts.
+PYTHONHEADER="#!/usr/bin/env python"
+
+# Which gnuplot terminal to use by default.
+# Choices: aqua, qt, wxt
+GNUPLOTTERMINAL="qt"
+
+# Precompiler flags. Selecting default gnuplot terminal, and make the progressbars work.
+PRECOMPILER_FLAGS="-DGP${GNUPLOTTERMINAL} -Dclusterprogressbar"
+
+# These are the BLAS/LAPACK libraries. On OSX with gfortran, use the built-in 'framework accelerate'
+PATH_TO_BLASLAPACK_LIB="-L/$PREFIX/lib"
+PATH_TO_BLASLAPACK_INC="-I/$PREFIX/include"
+BLASLAPACK_LIBS="-llapack -lscalapack"
+
+# I use fftw for Fourier transforms.
+PATH_TO_FFTW_LIB="-L/$PREFIX/lib"
+PATH_TO_FFTW_INC="-I/$PREFIX/include"
+FFTW_LIBS="-lfftw3"
+
+# Also need MPI
+PATH_TO_MPI_LIB="-L/$PREFIX/lib"
+PATH_TO_MPI_INC="-I/$PREFIX/include"
+MPI_LIBS="-lmpi_mpifh -lmpi"
+
+# I also use HDF5 every now and then
+PATH_TO_HDF5_LIB="-L/$PREFIX/lib"
+PATH_TO_HDF5_INC="-I/$PREFIX/include"
+HDF5_LIBS="-lhdf5 -lhdf5_fortran"
+
+USECGAL=no

build_things.sh

@@ -242,7 +242,9 @@ do
         fi
     cd ../../
     # link it to bin?
-    [ -f build/${code}/${code} ] && ln -sf ../build/${code}/${code} bin/${code}
+    # [ -f build/${code}/${code} ] && ln -sf ../build/${code}/${code} bin/${code}
+    # move it instead
+    [ -f build/${code}/${code} ] && mv build/${code}/${code} bin/${code}
 done
 
 basedir=`pwd`