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Help: resolve 18 TO CHECK notes against the code; Machines chapter follows the tabbed Register Machines window; Machine Registration screenshot (#219, #12)
Co-Authored-By: Claude Opus 5.5 <noreply@anthropic.com> Claude-Session: https://claude.ai/code/session_01PFPK14wBcLD1s4dYUowpP4
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‎help/src/first-calculation.md‎

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@@ -24,8 +24,7 @@ a project.
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4. Click **OK**.
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The project appears in the tree. Names may contain letters, digits, `.`,
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`_` and `-`. [TO CHECK: that a new user's home folder offers **New
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Project...**; the resource types allow a project only inside a project.]
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`_` and `-`.
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![The Organizer with the new project](img/organizer-project.png)
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@@ -60,10 +59,10 @@ library:
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1. In the **Mode Toolbar**, click the button with the tooltip **Import from
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Structure Library**. You can also choose **Mode > Add Structure**
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(Ctrl+7).
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2. In the **Structure Library** panel, open the folder `SimpleStructures`,
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then the folder `Miscellaneous2`. Open a folder by double-clicking it.
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[TO CHECK: the name the library is listed under in the **Libraries**
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drop-down, and that folders are shown by these names.]
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2. In the **Structure Library** panel, choose `SimpleStructures` in the
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**Libraries** drop-down, then open the folder `Miscellaneous2` by
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double-clicking it. The button next to the drop-down goes up one
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level.
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3. Click `h2o` in the list. A preview appears in the panel.
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4. Click in the empty 3D view. The molecule is added there.
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@@ -76,7 +75,9 @@ If you prefer to draw the molecule yourself:
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4. Choose **Build > Add Hydrogen** (Ctrl+F) to complete the valence with
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hydrogen atoms.
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5. Choose **Build > Clean** (Ctrl+K) to tidy the geometry.
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[TO CHECK: that **Add Hydrogen** gives two hydrogens on a bare oxygen.]
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The default shape of oxygen is Bent, with two open bonds, and **Add
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Hydrogen** fills each open bond with a hydrogen atom.
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Then save the structure:
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@@ -116,8 +117,12 @@ options for the chosen theory and run type. The defaults are right for
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this calculation.
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To see the input file ECCE will send to NWChem, click **Final Edit...**.
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[TO CHECK: what **Final Edit...** opens and whether closing it is safe
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without changes.]
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The button is enabled when the setup is complete (the run state is
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**Ready**). It opens the input file in your text editor: the editor set in
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**Edit > Preferences**, otherwise the one named by the `VISUAL` or `EDITOR`
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variable. If you close the editor without saving, nothing changes. If you
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save a change, ECCE uses your edited file, and later changes in the
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Electronic Structure Editor ask before they replace it.
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![The Electronic Structure Editor](img/calced-water.png)
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@@ -131,8 +136,9 @@ without changes.]
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2. In the Launcher, choose `localhost` in **Machine:**.
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3. In **Run Directory:**, enter a folder in your home directory where the
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job may run, for example `/home/<you>/ecce-runs`. The field is marked
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`*`, which means it is required. [TO CHECK: whether the field is
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pre-filled and whether the folder is created if it does not exist.]
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`*`, which means it is required. The field starts with the directory
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you used last for this machine. The path must start with `/` or `~`.
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ECCE creates the folder, with its parents, if it does not exist.
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4. Leave **Username:** empty. An empty user name, or your own, runs the job
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on this computer.
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5. Click **Launch**.
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Rerun**. Or create a new calculation as in step 2.
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2. In the Electronic Structure Editor, choose `GeoVib` in **Runtype:**.
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`GeoVib` optimises the geometry and then computes the frequencies.
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[TO CHECK: that **Duplicate for Rerun** is under **Edit** and keeps the
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structure and settings.]
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**Duplicate for Rerun** copies the calculation with its structure and
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settings and resets it, ready to launch.
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3. Save and launch as before.
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4. In the Viewer, choose **Properties > Vibrational Frequencies**.
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5. Use the **Table** and **Graph** tabs to see the three frequencies.
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Loading

‎help/src/installation.md‎

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source tree.
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ECCE does not include a computational chemistry code. To run the example
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in this chapter you also need NWChem. [TO CHECK: whether the NWChem package
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name is the same on Rocky and Fedora.]
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in this chapter you also need NWChem. Its package is called `nwchem` on Debian, Ubuntu,
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Rocky and Fedora.
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## Install on Debian or Ubuntu
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`ecce-<name>` commands directly: `ecce` first starts the services the
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windows need. The Organizer opens first. Open the other windows from it.
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[TO CHECK: whether the package installs a menu entry (`ecce.desktop`) that
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starts the same command.]
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The `ecce-client` package also adds an **ECCE** entry to the applications
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menu. It starts the same `ecce` command.
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## What you see the first time
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6. Click **OK**.
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If you tick **Save Passwords Between Invocations**, ECCE stores the
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password and does not ask again. [TO CHECK: the title of the login window;
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`GETTING_STARTED.md` calls it "ECCE Authentication".]
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password and does not ask again. The title of the login window is
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"ECCE Authentication".
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If the account does not exist, ECCE shows "There is no account for ... on
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this ECCE data server". Create the account with `ecce-dataserver-adduser`
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```
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ECCE_LOCAL_DATA=$HOME/.ECCE-local ecce
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```
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2. The Organizer opens without a login window. [TO CHECK: that no login
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window appears in local mode.]
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2. The Organizer opens without a login window.
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To make it permanent:
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they are, and the new mode starts empty. The variable `ECCE_LOCAL_DATA`
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overrides the setting in Preferences.
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[TO CHECK: whether the structure and basis-set libraries are available in
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local mode when only `ecce-client` is installed. They are shipped in
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`ecce-server`; until this is confirmed, install both packages on a single
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computer.]
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Local mode reads the structure and basis-set libraries from the
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`ecce-client` package. It does not need `ecce-server`.
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![The Organizer after the first start](img/organizer-first-start.png)
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‎help/src/looking-at-a-file.md‎

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@@ -44,9 +44,11 @@ What happens next depends on the format:
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- XYZ: ECCE asks for the units of the coordinates (the file does not
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record them): Ångströms, Bohr, picometers or nanometers.
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- PDB: if the file has several models, alternate locations or chains,
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ECCE asks which to use. [TO CHECK: the labels of this window.] A single
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model such as glycine loads without a question.
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- PDB: if the file has several models or alternate locations, the window
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"ECCE PDB Reader" asks which to use: **Read which model:**, **Alternate
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location:** and **Select chain:** (`All` reads every chain). A file with
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a single model and no alternate locations, such as glycine, loads without
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a question.
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- CAR and MVM: loaded without a question. A CAR file such as `benzene.car`
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(12 atoms) loads directly.
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ESPRESSO outputs cannot be imported, although ECCE can run those codes.
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GAMESS-UK, Amica and MOLCAS are not recognised either. Importers for
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Gaussian 03 and 98 exist but were not tested in this version.
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[TO CHECK: the ORCA importer reads only ORCA outputs for the keyword
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vocabulary ECCE itself generates (RHF, UHF, RKS, UKS with Opt, Freq,
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EnGrad) and recovers a basis set only when it is given by name.]
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From an ORCA output ECCE always reads the molecule. It fills in the
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theory and run type only when the keyword line of the ORCA input (the line
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starting with `!`) uses keywords ECCE knows: HF, RHF, UHF, RKS or UKS, the
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functionals B3LYP, PBE0, PBE, BP86, BLYP, TPSS, M06L and M06, and the run
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types Opt, Freq, EnGrad and NMR. Other methods, such as MP2 or coupled
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cluster, are not decoded. The basis set is recovered only when the input
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gives it by library name, not in a `%basis` block.
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### Import the file
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Orbitals need the molecular orbital coefficients and the basis set in the
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output. If the output has no orbitals, **MOs** is missing from the menu.
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[TO CHECK: whether each code's output has them by default; NWChem
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needs the `ecce_print` output or the `movecs` file, ORCA's default output
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may not print them.]
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ECCE reads NWChem orbitals only from its own formatted output, which the
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`ecce_print` line in the input ECCE generates produces; a plain NWChem
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output file has none. An ORCA output has the coefficients only if the
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input asked for them with `Print[P_MOs] 1` in a `%output` block, which
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the input ECCE generates does; ORCA's default output lists only the
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orbital energies and occupations.
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#### Vibrations
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‎help/src/machines.md‎

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<code> not found" if the code you run has no line in this file.
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You can also set the path in the Machine Registration window, in the
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**Applications** box (see below). [TO CHECK: that a path entered there for
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`localhost` is written to `~/.ECCE/CONFIG.localhost` and is used for the
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run.]
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**Program** field on the **Codes** tab (see below). It is saved in
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`~/.ECCE/CONFIG.<name>`, the same file as above.
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### A code that needs environment variables
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- From a terminal, run `ecce -machine`. This opens only Machine
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Registration, without a session.
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The list on the left shows the machines you have registered. The machines
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supplied with ECCE, `localhost` and `dummy`, are shared by everyone who
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uses the installation and are not in your list. If you select one of them
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elsewhere and choose to register it, the form shows its settings; edit them
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and click **Add/Change** to save your own copy under the same name. Your
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copy is used instead of the shared one. **Delete Machine** removes your
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copy and brings the shared one back.
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The list on the left shows every machine ECCE knows, with a column
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**From**: `site` for the machines supplied with the installation
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(`localhost` and `dummy` among them) and `yours` for the ones you added.
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Site machines are shared by everyone who uses the installation. If you
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select one and click **Save**, ECCE stores your own copy under the same
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name, and your copy is used instead of the shared one. **Delete Machine**
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removes your copy and brings the shared one back. The window's tabs are
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described in [Register Machines](register-machines.md).
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![Machine Registration](img/machine-registration.png)
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<!-- capture: Machine Registration window with one cluster registered, Applications and Queues boxes visible -->
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<!-- capture: Machine Registration window, Machine tab, one cluster registered -->
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### Register a cluster
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1. Open Machine Registration.
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2. Click **Clear Form**.
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3. In **Machine:**, enter the fully qualified host name, for example
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`login.hpc.example.edu`.
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4. In **Name:**, enter a short name for the list, for example `hpc`.
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5. Fill in **Vendor:**, **Model:** and **Processor:** as you wish.
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[TO CHECK: whether these three fields are required.]
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6. Set **Total # Processors:** and **# Nodes**.
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7. Tick **ssh**.
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8. In the **Applications** box, enter the full path to each code on that
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machine, for example `NWChem:` `/opt/nwchem/bin/nwchem`. Leave the codes
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you do not use empty.
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9. In the **Misc. Paths** box, enter the path to Perl in **Perl 5:** if it
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is not the default.
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10. Define the queues (next section).
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11. Click **Add/Change**.
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12. Click **Close**.
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2. Click **New Machine**.
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3. On the **Machine** tab, enter the fully qualified host name in
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**Machine**, for example `login.hpc.example.edu`.
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4. In **Name**, enter a short name for the list, for example `hpc`.
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**Machine** and **Name** are required; **Vendor**, **Model** and
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**Processor** are optional.
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5. Set **Processors** and **Nodes**.
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6. On the **Codes** tab, select each code you use and enter the full path
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to it on that machine in **Program**, for example
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`/opt/nwchem/bin/nwchem`. Leave the codes you do not use empty.
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7. Define the queues (next section).
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8. Click **Save**.
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9. Click **Close**.
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ECCE connects to ssh machines with its own ssh library. It asks for the
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password, the verification code or an unknown host key in dialogs, so you
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do not need a terminal. If the machine needs a two-factor login that ECCE
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cannot answer, use the `dummy` machine instead (see below).
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Code settings that are not paths, such as `module load` lines, go in
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`~/.ECCE/CONFIG.<name>`. `GETTING_STARTED.md` describes the file and the
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variables it can use.
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Code settings that are not paths, such as `module load` lines, go on the
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**Job script** and **Codes** tabs; see [Register
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Machines](register-machines.md). `GETTING_STARTED.md` describes the file
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and the variables it can use.
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### Queues
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A queue is a batch queue on the cluster, with limits ECCE checks before a
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job is submitted. You define queues in the **Queues** box of Machine
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Registration.
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job is submitted. You define queues on the **Queues** tab.
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1. In **Queue Manager:**, choose the batch system of the cluster, for
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1. In **Queue manager**, choose the batch system of the cluster, for
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example Slurm or PBS. Choose Shell if the machine has none.
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2. Tick **Allocation Accounts Used** if the cluster charges jobs to an
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2. Tick **Allocation accounts used** if the cluster charges jobs to an
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account.
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3. In **Queue Name:**, enter the name of the queue.
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4. Set **Min Processors:** and **Max Processors:**.
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5. Set **Max Wall Time:** in minutes (`min`). 0 means no limit.
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6. Set **Max Memory:** in GB. 0 means no limit.
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7. Set **Min Scratch:** in MB.
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8. Click **Add/Change Queue**.
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9. Repeat from step 3 for each further queue.
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10. Click **Add/Change** to save the machine.
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To change a queue, choose it in **Queues:**, edit the fields and click
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**Add/Change Queue**. **Remove Queue** deletes the chosen queue and
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**Clear All Queues** deletes all of them.
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[TO CHECK: whether **Add/Change Queue** saves on its own or only when
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**Add/Change** is clicked for the machine.]
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3. In **Name**, enter the name of the queue.
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4. Set **min**, **max** and **default** for **Processors**, and **max**
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and **default** for **Wall time** (hours), **Memory** (GB) and
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**Scratch** (GB). 0 means no limit for a **max**.
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5. Click **Add Queue**.
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6. Repeat from step 3 for each further queue.
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7. Click **Save**.
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To change a queue, choose it in **Queues**, edit the fields and click
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**Update Queue**. **Remove Queue** deletes the chosen queue and **Remove
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All** deletes all of them. Queue changes stay in the list until you click
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**Save**; nothing is written before that.
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Your queue definitions are stored in `~/.ECCE/Queues` and in a file per
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machine, `~/.ECCE/<name>.Q`. They are added to the queues defined for the
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6. When the job has finished, copy the output file back.
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7. In the Organizer, choose **File > Import Calculation from Output
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File...** to bring the results into ECCE (see
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[Looking at a file](looking-at-a-file.md)). [TO CHECK: the dialog that
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follows and which calculation the output is attached to.]
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[Looking at a file](looking-at-a-file.md)). ECCE creates a new
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calculation from the output; it is not attached to the calculation you
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launched on `dummy`.
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## Job submission settings
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