Steps prior installation

The ioChem-BD installation procedure will ask for some configuration information that the sysadmin must provide in order to enable all the functionalities of the software.

Please write down all these fields and keep them at hand during the installation process

Required information

In this section we will list all fields that will be prompted for the user to fulfill, all accompanied by a little description of its usage in the system and some possible values.

We define Field name column in the tables as an easy way to refer later to these parameters during installation process.

Mail settings

It is advised to create an email account at your institution for ioChem-BD software, otherwise you can use a personal email address as sender of all notifications.

Field name Description Sample values
smtp.server.hostname SMTP server hostname
smtp.server.port Port number used by the mail server 25 / 587
smtp.mail.from Sender e-mail address, all notifications from ioChem-BD will be sent using this e-mail address / /
smtp.mail.username (Optional) If mail server requires authentication, set email account username  
smtp.mail.password (Optional) If mail server requires authentication, set email account password  

Certificate fields

The ioChem-BD software should to be run on a machine that can be publicly accessible, these are the benefits:

  • Users can access to it from any point of the world.
  • Your published datasets become Open Data and Open Science.
  • Your instance can synchronize its public data into a bigger data repository of theoretical chemistry results.


You can request the synchronization of your ioChem-BD instance to the central service by filling this form.

Field name Description Sample values
host.hostname Public qualified host name of the web server, if run locally remember to set the entry on your /etc/hosts file / /
host.ip Public ip of the web server /
host.port Port where the software will run and will be browsed (default: 443) Never use 80 because ioChem-BD uses HTTPS instead of HTTP 443 (default)

All communications inside this software:

  • shell client <-> modules,
  • module <-> module,
  • and user browser <-> module

are safety encrypted using SSL certificates; right now it uses self-signed certificates but in future revisions we will add support for self-registering Certification Authority (CA) certificates like the ones from Lets Encrypt.

Please keep in mind that the field defined in ${cert.organization} will be the organization name, which will be appended to all generated content and displayed in ioChem-BD web pages.

Field name Description Sample values
cert.organizational.unit Organizational unit defined inside SSL certificate Dept.Computational Chemistry / Quantum Chemistry Group
cert.organization Name of your organization (avoid acronyms/abbreviations when possible) Universitat Rovira i Virgili / Institute of Chemical Research of Catalonia City/location of your organization Tarragona / Barcelona / Paris
cert.state State/Province or your organization Catalonia - Spain / France Country code (two characters, check it here) ES / FR

Database settings

These fields will be used by ioChem-BD to define its database connection parameters.

Field name Description Sample values Hostname of postgresql server localhost
database.port Postgresql port number 5432
database.username Postgresql username (defined during installation process) iochembd
database.password Postgresql password (defined during installation process)  

Administrator account settings

During the last steps of installation you will be prompted to generate an ioChem-BD administrator account, such account will be the one in charge of managing and configuring all the software package.


For the sake of ioChem-BD’s security, it is advised that the administrator creates a non-admin user account if he/she wants to work with the Create module as a normal user.

Field name Description Sample values Administrator email and also the admin username inside the system / /
admin.password Administration account password  
admin.telephone Contact phone that will appear on system errors and notifications +34 977-XXX-XXX