Conda Install for 1.5

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.

Build questions always always go to @loriab.

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 →

  1. conda install --name psi4env-temp psi4=1.5 python=3.8 -c psi4
  2. 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!