Hi,
I have been attempting to install Psi4 from source on my M1 Max Macbook in order to use the Accelerate framework as my BLAS/LAPACK. Creating the build happens without any errors, but around the 96% mark (Performing build step for ‘psi4-core’) a fatal error pops up saying that the headers in the Eigen folder cannot be found:
[ 1%] Built target update_version
In file included from /Users/caracallynx/Downloads/psi4/psi4/src/psi4/libdisp/dispersion.cc:37:
/Users/caracallynx/Downloads/psi4/psi4/src/psi4/libmints/matrix.h:39:10: fatal error: eigen3/Eigen/Core: No such file or directory
39 | #include <eigen3/Eigen/Core>
| ^~~~~~~~~~~~~~~~~~~
compilation terminated.
which is strange, because the program earlier detected the Eigen include folder:
-- Found Eigen3: EIGEN3_INCLUDE_DIR=/Users/caracallynx/miniconda3/envs/bioinfo/include/eigen3
Is there something I’m doing wrong with the build? Any help would suffice. I will attach the output of the build step if that helps anyone detect the issue, and below is a list of the programs in my current conda environment:
out.txt (267.3 KB)
# packages in environment at /Users/caracallynx/miniconda3/envs/bioinfo:
#
# Name Version Build Channel
annotated-types 0.7.0 pyhd8ed1ab_1 conda-forge
blas 1.0 openblas
bzip2 1.0.8 h80987f9_6
c-ares 1.34.5 h5505292_0 conda-forge
ca-certificates 2025.12.2 hca03da5_0
cython 3.2.2 py312haa24f5a_0
eigen 5.0.1 h9e3ec18_0
expat 2.7.3 h982b769_0
flexcache 0.3 pyhd8ed1ab_1 conda-forge
flexparser 0.4 pyhd8ed1ab_1 conda-forge
fmt 12.0.0 h669d743_0 conda-forge
hdf5 1.14.6 nompi_he65715a_103 conda-forge
khronos-opencl-icd-loader 2025.07.22 hd95654c_0
krb5 1.21.3 h237132a_0 conda-forge
libaec 1.1.4 h51d1e36_0 conda-forge
libcurl 8.17.0 hdece5d2_0 conda-forge
libcxx 20.1.8 hd7fd590_1
libedit 3.1.20250104 pl5321hafb1f1b_0 conda-forge
libev 4.33 h93a5062_2 conda-forge
libexpat 2.7.3 haf25636_0 conda-forge
libffi 3.4.4 hca03da5_1
libgfortran 15.2.0 h09d7db9_1
libgfortran5 15.2.0 hb654fa1_1
libnghttp2 1.67.0 hc438710_0 conda-forge
libopenblas 0.3.30 hf2bb037_2
libsqlite 3.51.1 h9a5124b_0 conda-forge
libssh2 1.11.1 h1590b86_0 conda-forge
libzlib 1.3.1 h5f15de7_0
llvm-openmp 20.1.8 he822017_0
lz4-c 1.9.4 h313beb8_1
meson 1.9.1 pyhcf101f3_0 conda-forge
meson-python 0.18.0 py312hbe26d11_1
msgpack-python 1.1.1 py312h313beb8_0
ncurses 6.5 hee39554_0
networkx 3.5 py312hca03da5_0
ninja 1.13.2 h49c215f_0 conda-forge
numpy 2.5.0.dev0 pypi_0 pypi
numpy-base 1.26.4 py312hae06d03_1
ocl_icd_wrapper_apple 1.0.0 h27ca646_0 conda-forge
opencl-headers 2025.07.22 hc918bfe_0
openmm 8.1.2 py312hd362c0c_3_khronos conda-forge
openssl 3.6.0 h5503f6c_0 conda-forge
packaging 25.0 py312hca03da5_1
pint 0.25.2 pyhcf101f3_0 conda-forge
pip 25.3 pyhc872135_0
platformdirs 4.5.0 pyhcf101f3_0 conda-forge
psutil 7.0.0 py312haa24f5a_1
py-cpuinfo 9.0.0 py312hca03da5_0
pybind11 2.13.6 py312h48ca7d4_1
pybind11-abi 5 hd3eb1b0_0
pybind11-global 2.13.6 py312h48ca7d4_1
pydantic 2.12.5 pyhcf101f3_1 conda-forge
pydantic-core 2.41.5 py312h6ef9ec0_1 conda-forge
pyproject-metadata 0.9.0 py312hb41f31a_0
python 3.12.8 h89a136b_0_cpython conda-forge
python_abi 3.12 3_cp312
readline 8.3 h0b18652_0
scipy 1.13.1 py312ha409365_1
setuptools 80.9.0 py312hca03da5_0
sqlite 3.51.0 hab6afd1_0
tk 8.6.15 hcd8a7d5_0
typing-extensions 4.15.0 h396c80c_0 conda-forge
typing-inspection 0.4.2 pyhd8ed1ab_1 conda-forge
typing_extensions 4.15.0 pyhcf101f3_0 conda-forge
tzdata 2025b h04d1e81_0
wheel 0.45.1 py312hca03da5_0
xz 5.6.4 h80987f9_1
zlib 1.3.1 h5f15de7_0
zstd 1.5.7 h817c040_0