#OPENMP HELLO WORLD MAC OS X 2017 INSTALL#
#OPENMP HELLO WORLD MAC OS X 2017 CODE#
#OPENMP HELLO WORLD MAC OS X 2017 WINDOWS 7#

You can type docker ps -a to see your existing containers.

You have now left the container, but you can always restart it.

If you are done with the container and want to leave, simply type exit.

Check if the files are present in MYFILEPATH!.

molsimplify -core fe -lig ammonia -ligocc 6 -ligloc True -oxstate II -spin 5.

We can build our favorite Fe(II)(NH3)6 complex: Any files you make will show up in MYFILEPATH specified earlier.

You will notice that you are in an environment with (molSimplify) on the left, followed by This is good! You can use molsimplify now.

After this download is complete, the docker container is going to be running interactively.

If you do not, then it cannot make the interactive docker environment that you want! You should copy the above line directly (starting from docker) and only replace MYFILEPATH.

At this step, make sure you have the -it flag on.

docker run -name my_container -v MYFILEPATH:/root/Runs/ -it hjkgroup/molsimplify:latest.

The below command will make a container that is titled 'my_container.' Keep the part that says hjkgroup/ after the -it flag. Replace the section that says MYFILEPATH with your path for where you want to dump your structures and input files.

Next, run the following command, which should give you the molsimplify container.

Use pwd to get the path (which would replace MYFILEPATH). You can then use cd to go to the directory where you want those files dumped (aka MYFILEPATH).

You can open up a terminal and use bash commands like mkdir to make a directory where you want your files dumped.

I am going to dump my files at /Users/molSimplifyUser/Desktop/dockertest -> which I will call MYFILEPATH. Find the path of this folder, you will use it in the following step.

Make the folder where you want your molSimplify to dump the files (a folder to place geometries and input files outputted by molSimplify.).

Running this will result in something that says: 'Hello from Docker! This message shows that your installation appears to be working correctly.'.

You can test that your docker works by typing the following in a terminal: docker run hello-world.Open up the docker application and sign in with your free account credentials.

#OPENMP HELLO WORLD MAC OS X 2017 INSTALL#

After you install docker correctly and open the application, there should be a whale icon in your navigation bar.

Following the exact instructions below step by step should allow you to get molSimplify running on your machine. Installation via Docker: Docker is the recommended mode of install for easy use of molSimplify. There are no specific memory or processor requirements, but we recommend disabling the force field ( -ffoption B) or switching to UFF from the default MMFF94 ( -ff uff) if poor performance is observed.

#OPENMP HELLO WORLD MAC OS X 2017 WINDOWS 7#

These include Windows 7 to 10, OS X 10.10 to 10.13 and Ubuntu 14.14.

#OPENMP HELLO WORLD MAC OS X 2017 CODE#

System requirements: The code should work on any recent OS supporting Python 2.7 or Python 3 (recommended). For advanced users who would like to develop with molSimplify, we recommend to install from source via Conda. Install recommendations: For users who do not intend to develop (i.e., change the source code) with molSimplify, we recommend an install via Docker or Conda, where we maintain a static image of molSimplify that includes machine learning models that we have published.

Openmp hello world mac os x 2017