Is this the correct command →
conda install psi4=1.5 libint2=*=hc9558a2_9 python=3.8 -c psi4
Not able to get this to work.
thanks.
If you’re wanting to get psi v1.5 from conda on linux nowadays (that is, after the v1.6 release), that command looks reasonable. I would do a conda create -n newenv rather than conda install – updating an environment with psi4 already installed can be tricky in these days of Libint2 migrations. What nature of “Not able to get this to work” are you hitting?
I did:
conda create --name psi4env_1.5
Which works fine.
And then:
conda install --name psi4env_1.5 psi4=1.5 libint2=*=hc9558a2_9 python=3.8 -c psi4
Which fails as →
conda: No match.
I’m a little suspicious of having a . in an environment name. Could you give it a try without?
No luck. It seems to be something with → ‘libint2=*=hc9558a2_9’
If I remove this, it moves forward.
## Package Plan ##
environment location: /data/Apps/anaconda3/envs/psi4env-temp
added / updated specs:
- psi4=1.5
- python=3.8
The following packages will be downloaded:
package | build
---------------------------|-----------------
ambit-0.5.1 | hbe8a562_1 488 KB psi4
chemps2-1.8.10 | hbe8a562_0 2.4 MB psi4
psi4-1.5+e9f4d6d | py38hbf93d9d_0 37.8 MB psi4
------------------------------------------------------------
Total: 40.7 MB
The following NEW packages will be INSTALLED:
_libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main
_openmp_mutex pkgs/main/linux-64::_openmp_mutex-5.1-1_gnu
ambit psi4/linux-64::ambit-0.5.1-hbe8a562_1
attrs pkgs/main/noarch::attrs-21.4.0-pyhd3eb1b0_0
blas pkgs/main/linux-64::blas-1.0-mkl
ca-certificates pkgs/main/linux-64::ca-certificates-2022.4.26-h06a4308_0
certifi pkgs/main/linux-64::certifi-2022.5.18.1-py38h06a4308_0
chemps2 psi4/linux-64::chemps2-1.8.10-hbe8a562_0
dftd3 psi4/linux-64::dftd3-3.2.1-h84218bc_2
dkh psi4/linux-64::dkh-1.2-h173d85e_2
gau2grid psi4/linux-64::gau2grid-2.0.7-hd18ef5c_0
gcp psi4/linux-64::gcp-2.0.2-he991be0_2
gdma psi4/linux-64::gdma-2.2.6-h0e1e685_6
hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0
importlib-metadata pkgs/main/linux-64::importlib-metadata-4.11.3-py38h06a4308_0
importlib_metadata pkgs/main/noarch::importlib_metadata-4.11.3-hd3eb1b0_0
importlib_resourc~ pkgs/main/noarch::importlib_resources-5.2.0-pyhd3eb1b0_1
iniconfig pkgs/main/noarch::iniconfig-1.1.1-pyhd3eb1b0_0
intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561
ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.38-h1181459_1
libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2
libgcc-ng pkgs/main/linux-64::libgcc-ng-11.2.0-h1234567_1
libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17
libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17
libgomp pkgs/main/linux-64::libgomp-11.2.0-h1234567_1
libint2 psi4/linux-64::libint2-2.7.1-h2fe1556_15
libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-11.2.0-h1234567_1
libxc psi4/linux-64::libxc-5.1.5-h84b9e52_1
mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640
mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py38h7f8727e_0
mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py38hd3c417c_0
mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py38h51133e4_0
ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2
networkx pkgs/main/noarch::networkx-2.7.1-pyhd3eb1b0_0
numpy pkgs/main/linux-64::numpy-1.22.3-py38he7a7128_0
numpy-base pkgs/main/linux-64::numpy-base-1.22.3-py38hf524024_0
openssl pkgs/main/linux-64::openssl-1.1.1o-h7f8727e_0
packaging pkgs/main/noarch::packaging-21.3-pyhd3eb1b0_0
pcmsolver psi4/linux-64::pcmsolver-1.2.1.1-py38h92d4acf_3
pint psi4/noarch::pint-0.17-pyhd8ed1ab_0
pip pkgs/main/linux-64::pip-21.2.4-py38h06a4308_0
pluggy pkgs/main/linux-64::pluggy-1.0.0-py38h06a4308_1
psi4 psi4/linux-64::psi4-1.5+e9f4d6d-py38hbf93d9d_0
psutil pkgs/main/linux-64::psutil-5.8.0-py38h27cfd23_1
py pkgs/main/noarch::py-1.11.0-pyhd3eb1b0_0
py-cpuinfo pkgs/main/noarch::py-cpuinfo-8.0.0-pyhd3eb1b0_1
pydantic pkgs/main/linux-64::pydantic-1.9.0-py38h7f8727e_1
pyparsing pkgs/main/noarch::pyparsing-3.0.4-pyhd3eb1b0_0
pytest pkgs/main/linux-64::pytest-7.1.1-py38h06a4308_0
python pkgs/main/linux-64::python-3.8.13-h12debd9_0
pyyaml pkgs/main/linux-64::pyyaml-6.0-py38h7f8727e_1
qcelemental psi4/noarch::qcelemental-0.24.0-pyhd8ed1ab_0
qcengine psi4/noarch::qcengine-0.23.0-pyhd8ed1ab_0
readline pkgs/main/linux-64::readline-8.1.2-h7f8727e_1
setuptools pkgs/main/linux-64::setuptools-61.2.0-py38h06a4308_0
simint psi4/linux-64::simint-0.7-h642920c_1
six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_1
sqlite pkgs/main/linux-64::sqlite-3.38.3-hc218d9a_0
tk pkgs/main/linux-64::tk-8.6.12-h1ccaba5_0
tomli pkgs/main/noarch::tomli-1.2.2-pyhd3eb1b0_0
typing-extensions pkgs/main/noarch::typing-extensions-4.1.1-hd3eb1b0_0
typing_extensions pkgs/main/noarch::typing_extensions-4.1.1-pyh06a4308_0
wheel pkgs/main/noarch::wheel-0.37.1-pyhd3eb1b0_0
xz pkgs/main/linux-64::xz-5.2.5-h7f8727e_1
yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0
zipp pkgs/main/linux-64::zipp-3.8.0-py38h06a4308_0
zlib pkgs/main/linux-64::zlib-1.2.12-h7f8727e_2
Perhaps I could break it into two step, first →
- conda install --name psi4env-temp psi4=1.5 python=3.8 -c psi4
- Installation of the ‘libint2=*=hc9558a2_9’ portion
Hmm, it solved as-is for me with the below. It’s usually better to let a whole environment solve at once rather than create-then-fill or stepwise.
>>> conda create -n psi4env_v15 psi4=1.5 libint2=*=hc9558a2_9 python=3.8 -c psi4
Collecting package metadata (current_repodata.json): done
Solving environment: done
## Package Plan ##
environment location: /psi/toolchainconda/envs/psi4env_v15
added / updated specs:
- libint2[build=hc9558a2_9]
- psi4=1.5
- python=3.8
The following packages will be downloaded:
package | build
---------------------------|-----------------
ambit-0.5.1 | hbe8a562_1 488 KB psi4
chemps2-1.8.10 | hbe8a562_0 2.4 MB psi4
dftd3-3.2.1 | h84218bc_2 2.0 MB psi4
dkh-1.2 | h173d85e_2 407 KB psi4
gau2grid-2.0.7 | hd18ef5c_0 1.2 MB psi4
gcp-2.0.2 | he991be0_2 605 KB psi4
gdma-2.2.6 | h0e1e685_6 762 KB psi4
libint2-2.6.0 | hc9558a2_9 361.9 MB psi4
libxc-5.1.5 | h84b9e52_1 7.1 MB psi4
pcmsolver-1.2.1.1 | py38h92d4acf_3 678 KB psi4
pint-0.17 | pyhd8ed1ab_0 168 KB psi4
psi4-1.5+e9f4d6d | py38hbf93d9d_0 37.8 MB psi4
qcelemental-0.24.0 | pyhd8ed1ab_0 240 KB psi4
qcengine-0.23.0 | pyhd8ed1ab_0 195 KB psi4
simint-0.7 | h642920c_1 9.6 MB psi4
tk-8.6.12 | h1ccaba5_0 3.0 MB defaults
------------------------------------------------------------
Total: 428.4 MB
The following NEW packages will be INSTALLED:
_libgcc_mutex pkgs/main/linux-64::_libgcc_mutex-0.1-main
_openmp_mutex pkgs/main/linux-64::_openmp_mutex-5.1-1_gnu
ambit psi4/linux-64::ambit-0.5.1-hbe8a562_1
attrs pkgs/main/noarch::attrs-21.4.0-pyhd3eb1b0_0
blas pkgs/main/linux-64::blas-1.0-mkl
ca-certificates pkgs/main/linux-64::ca-certificates-2022.4.26-h06a4308_0
certifi pkgs/main/linux-64::certifi-2022.5.18.1-py38h06a4308_0
chemps2 psi4/linux-64::chemps2-1.8.10-hbe8a562_0
dftd3 psi4/linux-64::dftd3-3.2.1-h84218bc_2
dkh psi4/linux-64::dkh-1.2-h173d85e_2
gau2grid psi4/linux-64::gau2grid-2.0.7-hd18ef5c_0
gcp psi4/linux-64::gcp-2.0.2-he991be0_2
gdma psi4/linux-64::gdma-2.2.6-h0e1e685_6
hdf5 pkgs/main/linux-64::hdf5-1.10.6-hb1b8bf9_0
importlib-metadata pkgs/main/linux-64::importlib-metadata-4.11.3-py38h06a4308_0
importlib_metadata pkgs/main/noarch::importlib_metadata-4.11.3-hd3eb1b0_0
importlib_resourc~ pkgs/main/noarch::importlib_resources-5.2.0-pyhd3eb1b0_1
iniconfig pkgs/main/noarch::iniconfig-1.1.1-pyhd3eb1b0_0
intel-openmp pkgs/main/linux-64::intel-openmp-2021.4.0-h06a4308_3561
ld_impl_linux-64 pkgs/main/linux-64::ld_impl_linux-64-2.38-h1181459_1
libffi pkgs/main/linux-64::libffi-3.3-he6710b0_2
libgcc-ng pkgs/main/linux-64::libgcc-ng-11.2.0-h1234567_1
libgfortran-ng pkgs/main/linux-64::libgfortran-ng-7.5.0-ha8ba4b0_17
libgfortran4 pkgs/main/linux-64::libgfortran4-7.5.0-ha8ba4b0_17
libgomp pkgs/main/linux-64::libgomp-11.2.0-h1234567_1
libint2 psi4/linux-64::libint2-2.6.0-hc9558a2_9
libstdcxx-ng pkgs/main/linux-64::libstdcxx-ng-11.2.0-h1234567_1
libxc psi4/linux-64::libxc-5.1.5-h84b9e52_1
mkl pkgs/main/linux-64::mkl-2021.4.0-h06a4308_640
mkl-service pkgs/main/linux-64::mkl-service-2.4.0-py38h7f8727e_0
mkl_fft pkgs/main/linux-64::mkl_fft-1.3.1-py38hd3c417c_0
mkl_random pkgs/main/linux-64::mkl_random-1.2.2-py38h51133e4_0
ncurses pkgs/main/linux-64::ncurses-6.3-h7f8727e_2
networkx pkgs/main/noarch::networkx-2.7.1-pyhd3eb1b0_0
numpy pkgs/main/linux-64::numpy-1.22.3-py38he7a7128_0
numpy-base pkgs/main/linux-64::numpy-base-1.22.3-py38hf524024_0
openssl pkgs/main/linux-64::openssl-1.1.1o-h7f8727e_0
packaging pkgs/main/noarch::packaging-21.3-pyhd3eb1b0_0
pcmsolver psi4/linux-64::pcmsolver-1.2.1.1-py38h92d4acf_3
pint psi4/noarch::pint-0.17-pyhd8ed1ab_0
pip pkgs/main/linux-64::pip-21.2.4-py38h06a4308_0
pluggy pkgs/main/linux-64::pluggy-1.0.0-py38h06a4308_1
psi4 psi4/linux-64::psi4-1.5+e9f4d6d-py38hbf93d9d_0
psutil pkgs/main/linux-64::psutil-5.8.0-py38h27cfd23_1
py pkgs/main/noarch::py-1.11.0-pyhd3eb1b0_0
py-cpuinfo pkgs/main/noarch::py-cpuinfo-8.0.0-pyhd3eb1b0_1
pydantic pkgs/main/linux-64::pydantic-1.9.0-py38h7f8727e_1
pyparsing pkgs/main/noarch::pyparsing-3.0.4-pyhd3eb1b0_0
pytest pkgs/main/linux-64::pytest-7.1.1-py38h06a4308_0
python pkgs/main/linux-64::python-3.8.13-h12debd9_0
pyyaml pkgs/main/linux-64::pyyaml-6.0-py38h7f8727e_1
qcelemental psi4/noarch::qcelemental-0.24.0-pyhd8ed1ab_0
qcengine psi4/noarch::qcengine-0.23.0-pyhd8ed1ab_0
readline pkgs/main/linux-64::readline-8.1.2-h7f8727e_1
setuptools pkgs/main/linux-64::setuptools-61.2.0-py38h06a4308_0
simint psi4/linux-64::simint-0.7-h642920c_1
six pkgs/main/noarch::six-1.16.0-pyhd3eb1b0_1
sqlite pkgs/main/linux-64::sqlite-3.38.3-hc218d9a_0
tk pkgs/main/linux-64::tk-8.6.12-h1ccaba5_0
tomli pkgs/main/noarch::tomli-1.2.2-pyhd3eb1b0_0
typing-extensions pkgs/main/noarch::typing-extensions-4.1.1-hd3eb1b0_0
typing_extensions pkgs/main/noarch::typing_extensions-4.1.1-pyh06a4308_0
wheel pkgs/main/noarch::wheel-0.37.1-pyhd3eb1b0_0
xz pkgs/main/linux-64::xz-5.2.5-h7f8727e_1
yaml pkgs/main/linux-64::yaml-0.2.5-h7b6447c_0
zipp pkgs/main/linux-64::zipp-3.8.0-py38h06a4308_0
zlib pkgs/main/linux-64::zlib-1.2.12-h7f8727e_2
Thanks. It turns out that – in this case – I needed to install while in bash shell. Hmmm.
However, I am hitting this error upon running →
ImportError: /data/Apps/anaconda3/envs/psi4env/lib//python3.8/site-packages/psi4/core.cpython-38-x86_64-linux-gnu.so: undefined symbol: __intel_sse4_strlen
Am I missing a library?
Just FYI I am able to install and run under 1.4.
what’s your conda list? any chance your environment was solving with -c conda-forge?
I was able to run the command exactly as:
conda create -n psi4env_v15 psi4=1.5 libint2=*=hc9558a2_9 python=3.8 -c psi4
So, I’m sure it install from the correct channel – yes?
Here’s the list:
# packages in environment at /data/Apps/anaconda3/envs/psi4env_v15:
#
# Name Version Build Channel
_libgcc_mutex 0.1 main
_openmp_mutex 5.1 1_gnu
ambit 0.5.1 hbe8a562_1 psi4
attrs 21.4.0 pyhd3eb1b0_0
blas 1.0 mkl
ca-certificates 2022.4.26 h06a4308_0
certifi 2022.5.18.1 py38h06a4308_0
chemps2 1.8.10 hbe8a562_0 psi4
dftd3 3.2.1 h84218bc_2 psi4
dkh 1.2 h173d85e_2 psi4
gau2grid 2.0.7 hd18ef5c_0 psi4
gcp 2.0.2 he991be0_2 psi4
gdma 2.2.6 h0e1e685_6 psi4
hdf5 1.10.6 hb1b8bf9_0
importlib-metadata 4.11.3 py38h06a4308_0
importlib_metadata 4.11.3 hd3eb1b0_0
importlib_resources 5.2.0 pyhd3eb1b0_1
iniconfig 1.1.1 pyhd3eb1b0_0
intel-openmp 2021.4.0 h06a4308_3561
ld_impl_linux-64 2.38 h1181459_1
libffi 3.3 he6710b0_2
libgcc-ng 11.2.0 h1234567_1
libgfortran-ng 7.5.0 ha8ba4b0_17
libgfortran4 7.5.0 ha8ba4b0_17
libgomp 11.2.0 h1234567_1
libint2 2.6.0 hc9558a2_9 psi4
libstdcxx-ng 11.2.0 h1234567_1
libxc 5.1.5 h84b9e52_1 psi4
mkl 2021.4.0 h06a4308_640
mkl-service 2.4.0 py38h7f8727e_0
mkl_fft 1.3.1 py38hd3c417c_0
mkl_random 1.2.2 py38h51133e4_0
ncurses 6.3 h7f8727e_2
networkx 2.7.1 pyhd3eb1b0_0
numpy 1.22.3 py38he7a7128_0
numpy-base 1.22.3 py38hf524024_0
openssl 1.1.1o h7f8727e_0
packaging 21.3 pyhd3eb1b0_0
pcmsolver 1.2.1.1 py38h92d4acf_3 psi4
pint 0.17 pyhd8ed1ab_0 psi4
pip 21.2.4 py38h06a4308_0
pluggy 1.0.0 py38h06a4308_1
psi4 1.5+e9f4d6d py38hbf93d9d_0 psi4
psutil 5.8.0 py38h27cfd23_1
py 1.11.0 pyhd3eb1b0_0
py-cpuinfo 8.0.0 pyhd3eb1b0_1
pydantic 1.9.0 py38h7f8727e_1
pyparsing 3.0.4 pyhd3eb1b0_0
pytest 7.1.1 py38h06a4308_0
python 3.8.13 h12debd9_0
pyyaml 6.0 py38h7f8727e_1
qcelemental 0.24.0 pyhd8ed1ab_0 psi4
qcengine 0.23.0 pyhd8ed1ab_0 psi4
readline 8.1.2 h7f8727e_1
setuptools 61.2.0 py38h06a4308_0
simint 0.7 h642920c_1 psi4
six 1.16.0 pyhd3eb1b0_1
sqlite 3.38.3 hc218d9a_0
tk 8.6.12 h1ccaba5_0
tomli 1.2.2 pyhd3eb1b0_0
typing-extensions 4.1.1 hd3eb1b0_0
typing_extensions 4.1.1 pyh06a4308_0
wheel 0.37.1 pyhd3eb1b0_0
xz 5.2.5 h7f8727e_1
yaml 0.2.5 h7b6447c_0
zipp 3.8.0 py38h06a4308_0
zlib 1.2.12 h7f8727e_2
@sbembenek What os are you working on. I ran into similar problems recently, but that install line is for linux only. If you’re on a mac then the libint2 version is libint2=*=h879752b_3 taken from this page: Install v1.6+ | Installs
Thanks, @Caitlin. That’s a good point in general that the L2 builds are different btwn OSes. In this case, you can tell it’s linux by the gcc libraries in the conda list and the linux-64 package.
@sbembenek, I can reproduce your error. I have reports of this command working in the past couple weeks, so I suspect some recent release of another package in the env. Still investigating.
I think I’ve solved it. Add two more packages to the env: psi4::libint2=*=hc9558a2_9 pytest=5 psi4::pcmsolver=*=py38h6d17ec8_2 . Discussion at Failed install from Conda in Docker · Issue #2596 · psi4/psi4 · GitHub
This works!
I can installed as;
conda create -n psi4env_1-5 psi4=1.5 python=3.9 libint2==hc9558a2_9 pytest=5 pcmsolver==py39h6d17ec8_2 -c psi4
thanks!
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