Required steps

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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.
So 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 at the end by a little description of its usage in the system.
We define Field name column in the tables as an easy way to refer to these parameters during installation.

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
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

ioChem-BD software should run on a web server that must be publicly accessible. This will not only allow its users to access it from anywhere but will also be used to interconnect Browse modules from different institutions to build a bigger data repository of theoretical chemistry results. So it must be accessible as a domain or as part of a subdomain of the destination institution

Field name Description Sample values
host.hostname Public qualified host name of the web server
if there is no public host name you can use the ip of the server.
Never use localhost as hostname.
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, 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 Certification Authority (CA) certificates.
Note: To build the certificate, you must provide a few fields to generate it correctly . 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.
Note: IMPORTANT! host.port variable is expected to be a value higher than 1024 because most Linux systems do not allow non-root users to run services in port numbers below 1024, so please set this value over 1024.

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
cert.state State/Province or your organization Catalonia - Spain
France Country code (two characters, check it here) ES

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 Create module as a normal user.

Field name Description Sample values Administrator email and also 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