py310lammps.yml

### Can run everywhere using cmd
## Create an identical environment, run:                       conda env create --file environment.yml  (--name myenv)
## Install/Update packages into an existing environment, run:  conda env update --file environment.yml --prune (--name myenv)

## NOTE
# GPAW only available for Linux, so use WSL
# `llvm` suite, it contains compiler and linker `clang lld lldb llvm-tools`
# which corresponding to: gcc, gxx, libstdcxx-ng

name: py310lammps
channels:
  - conda-forge
  - nodefaults
dependencies:
  - python=3.10
  - jupyter
  - clang=15            # llvm used to replace: gcc, gxx, libstdcxx-ng
  - lld
  - llvm-tools=15
  - llvm-openmp
  - openmpi
  - fftw
  - blas
  - libxc
  - scalapack              # only linux
  - lammps



  ## run: pip install -i requirements.txt
  # http://www.lfd.uci.edu/~gohlke/pythonlibs/bofhrmxk/opencv_python-3.1.0-cp35-none-win_amd64.whl
  - pip
  - pip:
    # - git+https://gitlab.com/gpaw/gpaw.git




### Intall by hand in env py39ase
#  conda install -c conda-forge c-compiler compilers cxx-compiler
#  conda install -c conda-forge openmpi
#  pip install --upgrade git+https://gitlab.com/ase/ase.git@master
#  pip install --upgrade git+https://gitlab.com/gpaw/gpaw.git