Installation

Package

pip install git+https://github.com/kangmg/microsolvator.git

External binaries

microsolvator requires CREST and xTB. Use the built-in installers or provide your own paths.

Built-in installerManual pathsEnvironment variables

from microsolvator import install_crest, install_xtb

install_crest()
install_xtb()

Binaries are stored in microsolvator/_bin/ and resolved automatically.

from microsolvator import MicrosolvatorConfig

config = MicrosolvatorConfig(
    nsolv=5,
    crest_executable="/opt/crest/crest",
    xtb_executable="/opt/xtb/bin/xtb",
)

export CREST_BIN=/opt/crest/crest
export XTB_BIN=/opt/xtb/bin/xtb

Binary resolution order

For both CREST and xTB, the resolver checks in this order:

1. Explicit path in MicrosolvatorConfig
2. CREST_BIN / XTB_BIN environment variables
3. microsolvator/_bin/ (installed via install_crest / install_xtb)
4. System PATH

Workflow dependencies

The microsolvator.workflow subpackage additionally requires:

• Packmol — for box solvation (Step 2)
• An ASE calculator — for MD equilibration and relaxation (Steps 3–4)

Build from source

apt-get update && apt-get install -y build-essential gfortran cmake

wget https://github.com/m3g/packmol/archive/refs/tags/v20.15.3.tar.gz
tar -xzf v20.15.3.tar.gz

cd packmol-20.15.3
./configure
make
cd ..
chmod +x ./packmol-20.15.3/packmol

rm -rf ./v20.15.3.tar.gz

Then either add the directory to PATH or pass the absolute path:

PackmolConfig(packmol_executable="/path/to/packmol-20.15.3/packmol")

ASE calculator (for MD equilibration and relaxation, Steps 3–4):

pip install xtb-python

Packmol is resolved from PackmolConfig.packmol_executable or system PATH.