Skip to content
GitLab
Explore
Sign in
Primary navigation
Search or go to…
Project
S
SAMPLE
Manage
Activity
Members
Labels
Plan
Issues
Issue boards
Milestones
Wiki
Code
Merge requests
Repository
Branches
Commits
Tags
Repository graph
Compare revisions
Snippets
Build
Pipelines
Jobs
Pipeline schedules
Artifacts
Deploy
Releases
Package Registry
Container Registry
Model registry
Operate
Environments
Terraform modules
Monitor
Incidents
Analyze
Value stream analytics
Contributor analytics
CI/CD analytics
Repository analytics
Model experiments
Help
Help
Support
GitLab documentation
Compare GitLab plans
Community forum
Contribute to GitLab
Provide feedback
Terms and privacy
Keyboard shortcuts
?
Snippets
Groups
Projects
Show more breadcrumbs
OTHgroup
SAMPLE
Commits
a99b30b6
Commit
a99b30b6
authored
1 year ago
by
Hollweger, Simon Benjamin
Browse files
Options
Downloads
Patches
Plain Diff
(SH) updated README.md, removed the submodules instructions
parent
60313c37
No related branches found
No related tags found
No related merge requests found
Changes
1
Hide whitespace changes
Inline
Side-by-side
Showing
1 changed file
README.md
+13
-26
13 additions, 26 deletions
README.md
with
13 additions
and
26 deletions
README.md
+
13
−
26
View file @
a99b30b6
...
...
@@ -8,10 +8,11 @@ A tool for efficient structure search on surfaces. For details see https://www.s
### 1. Cloning
You can clone this repository by using
```
git clone git@gitlab.tugraz.at:structuresearch/sample.git --recurse-submodules
git clone git@gitlab.tugraz.at:othgroup/sample.git
git clone git@gitlab.tugraz.at:othgroup/tools.git
```
in the command line.
This clones the SAMPLE code base togethe
r
w
it
h the tools library (AIMSTools, VASPTools, QETools)
.
in the command line.
This clones the SAMPLE code base and the tools library (AIMSTools, VASPTools, QETools).
You need to setup SSH keys in you
r
g
it
lab settings to succesfully clone the repositories
.
### 2. Build C libraries
Next step is to build the CWrapper library of SAMPLE and AIMSTools. For that you need to execute the
...
...
@@ -19,19 +20,18 @@ script in ``build.sh`` in ``sample/C`` and in ``tools/AIMSTools/C``.
If successful you should find a
``libCUtil.so``
file in the
``Release``
folder.
### 3. Set PYTHONPATH
Now one need to add
``sample``
,
``sample/tools``
,
``sample/tools/AIMSTools``
,
``sample/tools/VASPTools``
and
``sample/tools/QETools``
to the PYTHONPATH so that all import statements in the
``sample``
package are working. You can add these lines to
your .bashrc file
Now one need to add
``sample``
and the
``tools``
library to the PYTHONPATH so that all import statements in the
``sample``
package are working. You can add these lines to your .bashrc file
```
export PYTHONPATH=${PYTHONPATH}:<sample-repo-directory>
export PYTHONPATH=${PYTHONPATH}:<
sample
-repo-directory>
/tools
export PYTHONPATH=${PYTHONPATH}:<
sample
-repo-directory>/
tools/
AIMSTools
export PYTHONPATH=${PYTHONPATH}:<
sample
-repo-directory>/
tools/
VASPTools
export PYTHONPATH=${PYTHONPATH}:<
sample
-repo-directory>/
tools/
QETools
export PYTHONPATH=${PYTHONPATH}:<
tools
-repo-directory>
export PYTHONPATH=${PYTHONPATH}:<
tools
-repo-directory>/AIMSTools
export PYTHONPATH=${PYTHONPATH}:<
tools
-repo-directory>/VASPTools
export PYTHONPATH=${PYTHONPATH}:<
tools
-repo-directory>/QETools
```
You need to exchange
``<sample-repo-directory>``
with the path to your sample repository
You need to exchange
``<sample-repo-directory>``
and
``<tool-repo-directory>``
with the path to your sample repository
###
5
. install required python packages
###
4
. install required python packages
sample needs several external python packages which can be easily installed via
``pip``
. Just run the following install
command at the root folder of the sample repository.
```
...
...
@@ -42,20 +42,7 @@ For anaconda one can use
conda install --file requirements.txt
```
### 4. Configure git submodules [OPTIONAL]
This step is optional.
The tools library in sample is its own git repository and does not automatically update if a
`git pull`` command is
executed inside the sample git repository.
To automatically get updates for the tools library one need to configure the git repository with
```
git config --local submodule.recurse true
git config --local fetch.recurseSubmodules on-demand
```
Now the tools git submodule is updated with every ``git pull`` command.
If you do not want this behavior you can skip this step and update the tools library manually.
### 6. Run unittests
### 5. Run unittests
To test if everything is set up correctly run the unittests inside the tests folder in the sample repo and in the
tools library.
...
...
This diff is collapsed.
Click to expand it.
Preview
0%
Loading
Try again
or
attach a new file
.
Cancel
You are about to add
0
people
to the discussion. Proceed with caution.
Finish editing this message first!
Save comment
Cancel
Please
register
or
sign in
to comment