Bugfix: initial setup of packmol.ini file

• The initial setup of the packmol.ini file did not add the information for Conda. This release fixes that problem.

Bugfix: bonding incorrect in some cases.

• The use of PDB with Packmol could in some cases lead to multiple bonds in the wrong place. This release fixes that problem.

Another internal release for Docker

Merge pull request #36 from molssi-seamm/dev

DevInternal release for error in Dockerfile

Internal release for Docker

• There was an internal issue creating the Docker image.

Switching to RDKit for SMILES

• Using RDKit for SMILES since we found some issues with OpenBabel, and also the atom typing uses RDKit, so this is more compatible.

Fixed version run by Docker on ARM machines

Only AMD64 is supported for ARM machines like the Mac M3.

Fixed issue with Docker build

Conda does not have Packmol for linux/arm-64 so need to limit to amd64.

Fixed internal problem preparing Conda image

Merge pull request #31 from molssi-seamm/paulsaxe-patch-1

Fixed problem with Conda build

Updated installer for new scheme

• packmol-step-installer now uses the new scheme, which supports both Conda and Docker installation.
• Added seamm-packmol Docker image

Added support for containers

Allows SEAMM to run in Docker containers at the moment.