Update some install info and some important toml keywords

_data/inputkv.yml

@@ -15,7 +15,8 @@ general:
 
    - comm: "`bin`, `binary`"
      descript: >
-       Specify a `xtb` binary as a *string*. Used for *legacy* runtypes of CREST. 
+       Specify a `xtb` binary as a *string*. Used for *legacy* runtypes of CREST.
+       This is equivalent to the `--xnam` cmd argumnet.
        For new integrations use the `binary` option within the `[calculation.level]` block.
 
    - key: runtype
@@ -24,11 +25,22 @@ general:
        The possible values are:
      vals:
        - "`none` - do nothing"
+       - "`singlepoint`,`sp` - perform a single calculation for the input structure"
        - "`ancopt`,`optimize` - optimize the input structure"
-       - "`ancopt_ensemble`,`optimize_ensemble` - optimize the input ensemble, 
+       - "`numhess` - numerical calculation of second derivatives"
+       - "`ancopt_ensemble`,`optimize_ensemble`,`mdopt` - optimize the input ensemble, 
           similar to the `--mdopt` function."
+       - "`screen_ensemble`,`screen` - optimize the input ensemble in a multistep procedure
+          and sort, similar to the `--screen` function."
        - "`md`,`mtd`,`dynamics`,`metadynamics` - perform a (meta)dynamics simulation."
-       - "`mecp`,`mecp_search` - MECP search algorithm"
+       - "`imtd-mtd` - Standard  conformational sampling algo based on metadynamics"
+       - "`nci-mtd`,`nci` - perform sampling with a wall potential (NCI_MTD workflow)"
+       - "`entropy`,`imtd-smtd` - perform extensive sampling targeting configurational entropy"
+
+
+   - key: constraints
+     descript: >
+       Specify a file with the `xtb`-style structure constraints to be included in the calculation.
 
    - key: preopt
      descript: >
@@ -63,6 +75,14 @@ calculation:
        Activate/Deactivate the energy printout via `elog`.<br>
        Specify as *boolean* (`true`/`false`)
 
+   - key: opt_engine
+     descript: >
+       Select geometry optimization algorithm as a *string*.
+     vals:
+       - "`ancopt` - Use the ANCOPT algorithm (RFO with internal coordinates)"
+       - "`rfo` - Use a rational function algorithm (Cartesian coordinates)"
+       - "`gd` - Use  a simple gradient descent algorithm (Cartesian coordinates)"
+
    - key: hess_update
      descript: >
        Select the Hessian update method for ANCOPT as a *string*. 
@@ -73,7 +93,31 @@ calculation:
        - "`sr1` - Use the symmetric rank one (SR1) update method"
        - "`bofill` - Use the Bofill type update"
        - "`schlegel` - Use the Farkas-Schlegel type update"
-
+
+   - key: maxcycle
+     descript: >
+       Specify maximum optimization cycles an *integer*
+
+   - key: optlev
+     descript: >
+       Specify default settings/convergence conditions in geometry optimization (see Tab. IV of      
+       https://doi.org/10.1063/5.0197592). Pre-defined levels are `crude`, `vloose`, `loose`, 
+       `normal`, `tight`, `vtight`, `extreme` and must be provided as a *string* 
+
+   - key: converge_e
+     descript: >
+       Specify energy convergence criterium for geometry optimization as a *real* in Hartree
+
+   - key: converge_g
+     descript: >
+       Specify gradient norm/RMS force convergence criterium for geometry optimization as a *real* in Hartree/Bohr
+
+   - key: freeze
+     descript: >
+       Provide a list of atoms which shall be enitrely frozen in geometry optimization and MD
+       simulations. The atom list should be given as a *string* in the [atom list format](../documentation/coords.html#atomlists)
+    
+
 
 calclevel:
 
@@ -83,23 +127,28 @@ calclevel:
        This will instruct CREST on the format of energies and gradients that shall be read.
        Possible values are:
      vals:
+       - "`tblite` - Select [`tblite` <i class='fa-brands fa-github'></i>](https://github.com/tblite/tblite) as calculation backend, should be used in combination with the `tblite_level` argument"
+       - "`gfn2` - Quick selection of GFN2-xTB via [`tblite` <i class='fa-brands fa-github'></i>](https://github.com/tblite/tblite)"
+       - "`gfn1` - Quick selection of GFN1-xTB via [`tblite` <i class='fa-brands fa-github'></i>](https://github.com/tblite/tblite)"
+       - "`gfnff` - Select GFN-FF via the gfnff-submodule project"
+       - "`gfn0` - Select GFN0-xTB via the gfn0-submodule project"
+       - "`gfn0*` - Select a special GFN0-xTB calculator used for MECP calculations (see [https://doi.org/10.1021/acs.jpclett.3c00494](https://doi.org/10.1021/acs.jpclett.3c00494)"
        - "`xtb`,`gfn`,`gfn-xtb` - Select GFN*n*-xTB method calculations 
-          performed via the `xtb` program"
+          performed via the `xtb` program. Should be used in combination with the `binary` 
+          option within this block. However, this setting is not generally recommended because
+          it will be much slower than the `tblite` backend."
+       - "`orca` - ORCA subprocesses. Requires to use the arguments `orca_cmd` as well as `orca_template` in addition to this argument. "
        - "`generic` - Call a generic script. The script should process the coordinates that
           crest writes into a file `genericinp.xyz` and you must know how to obtain the gradient
           (see options `gradtype` and `gradfile` below)`"
 
    - comm: "`bin`, `binary`"
      descript: >
        Select the program/binary/script name to be executed by CREST in order to generate 
-       energies and gradients. Can be a full path. Specify as a *string*.
-
-   - key: flags
-     descript: >
-       Specify any arguments that are passed to the selected binary as a *string*.
-       This must exclude arguments generated by CREST, such as the molecular charge 
-       for `xtb` calculations.
-       Be careful not to abuse this option!
+       energies and gradients. Can be a full path. Specify as a *string*. Should not be 
+       confused with the `bin` command in the main block, nor with the `--xnam` functionality
+       via the command line settings. If addressing `xtb` via this option, include all command
+       line arguments like `-alpb` to this like you would call the binary on its own.
 
    - comm: "`dir`, `calcspace`"
      descript: >

page/installation/install_compile.md

@@ -24,28 +24,11 @@ summary: "This guide contains instructions for compiling CREST from source."
 
 In order to compile CREST from source you will need a Fortran and C compiler.
 We recommend either the Intel `ifort`/`icx` or GNU `gfortran`/`gcc` compilers.
-Both compilers can be obtained free-of-charge, but in our own developments we primairly use the Intel compilers.
+Both compilers can be obtained free-of-charge, but you'll only need one of them.
 A quick reference on where to obtain either one is proveded in the following.
 
-{% include note.html content="We recommend the `ifort`/`icx` compilers. The `icx` compiler replaces `icc`, for which Intel has now discontinued support." %}
 
-
-### 1. Intel compilers via oneAPI
-
-The `ifort` and `icx` compilers have become publically available only recently with the introduction of Intel's [oneAPI initiative {% include elink.html %}](https://www.oneapi.io/).
-You will need to first install the [Intel oneAPI Base Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#base-kit) and 
-afterwards the [Intel oneAPI HPC Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#hpc-kit).
-Follow the instructions and check the installation via
-```bash
-ifort -v
-```
-If this gives you a version number, set these compilers as your defaults:
-```bash
-export FC=ifort CC=icx
-```
-
-
-### 2. GNU compilers
+### 1. GNU compilers
 
 Installing the `gfortran` and `gcc` compilers on Unix systems is fairly straight-foward.
 The installation can be done directly via the commandline, e.g., with
@@ -73,6 +56,27 @@ If you decided on the GNU compilers, set them as your defaults:
 export FC=gfortran CC=gcc
 ```
 
+In case you are going for the GNU compilers, it also makes sense to install openBLAS as a linear algebra backend, for example on Ubuntu via
+```bash
+sudo apt-get install libopenblas-dev
+```
+
+
+### 2. Intel compilers via oneAPI
+
+The `ifort` and `icx` compilers have become publically available only recently with the introduction of Intel's [oneAPI initiative {% include elink.html %}](https://www.oneapi.io/).
+You will need to first install the [Intel oneAPI Base Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#base-kit) and 
+afterwards the [Intel oneAPI HPC Toolkit {% include elink.html %}](https://www.intel.com/content/www/us/en/developer/tools/oneapi/toolkits.html#hpc-kit).
+Follow the instructions and check the installation via
+```bash
+ifort -v
+```
+If this gives you a version number, set these compilers as your defaults:
+```bash
+export FC=ifort CC=icx
+```
+
+
 ---
 
 ## Install via CMake

page/releases/release_continuous.md

@@ -15,5 +15,11 @@ permalink: /page/releases/release_continuous.html
 
 The continuous release of CREST can be found at [**https://github.com/crest-lab/crest/releases/tag/latest**  {{ site.data.icons.github }}](https://github.com/crest-lab/crest/releases/tag/latest)
 
-It is automatically build from the most current commit on the CREST main branch, using the meson build system and the `ifort`/`icc` compilers.
+It is automatically build from the most current commit on the CREST main branch, once using the `meson` build system with `ifort`/`icx` compilers and once with GNU compilers and openBLAS as linear algebra backend.
+
+To use the program simply download the tar ball, unpack it
+```bash
+tar -xf crest-gnu-12-ubuntu-latest.tar.xz
+```
+and add the binary to your program path (see [**here**]({{site.baseurl}}//page/installation/install_basic.html#installation-from-precompiled-binaries)). Being statically linked, the binaries should not need any further dependencies at run time.
 

page/releases/release_current.md

@@ -1,29 +1,44 @@
 ---
 layout: default
-title: Release 3.0
+title: Release 3.0.x
 parent: Releases
 nav_order: 3
 toc: false
 summary: "Release notes for most current CREST version"
 permalink: /page/releases/release_current.html
 ---
 
-# CREST Release 3.0
+# CREST Release 3.0.x
 {: .no_toc }
 
 <div class="label label-green">CREST 3.0</div>
 
 ---
 
+## CREST 3.0.1 (CREST 3.0 Hotfixes) 
+### What's Changed
+* Address errors of issues [#281](https://github.com/crest-lab/crest/issues/281) 
+* Restore printout of kpush, mentioned in [#284](https://github.com/crest-lab/crest/issues/284) 
+* Address thread OpenMP handling issues of [#284](https://github.com/crest-lab/crest/issues/284) and [#285](https://github.com/crest-lab/crest/issues/285), see [#289](https://github.com/crest-lab/crest/pull/289)  
+* Fix uninitialized boolean bug in gcc build [#287](https://github.com/crest-lab/crest/pull/287) 
+* Fix axis bug causing [#296](https://github.com/crest-lab/crest/issues/296) 
+* Address QCG issues [#297](https://github.com/crest-lab/crest/issues/297) and [#294](https://github.com/crest-lab/crest/issues/294)
+* Singlepoint and optimization printout cleanup
+
+### Other Additions
+* Allow `tblite` parameter file read-in in [#303](https://github.com/crest-lab/crest/pull/303)
+* Implement dipole and atomic charges readout for tblite calculators, gfn0 and gfnff
+* CMake-based unit tests (run `make test` after building)
+
+
+---
 
 ## CREST 3.0 
 
 CREST 3.0 is a major overhaul of the previous code versions. A large part of the original source code was rewritten to implement calculators, optimization, and molecular dynamics routines *directly*, rather than relying only on the `xtb` program as a subprocess. 
 Consequently, there are performance improvements and a significant reduction of I/O operations.
 Read all about the new program version in the new open access article [**J. Chem. Phys. 2024, 160, 114110**](https://doi.org/10.1063/5.0197592).
 
-[Download the program here](https://github.com/grimme-lab/crest/releases/tag/v3.0){: .btn .btn-blue }
-
 Features include:
 - New [**input file reader** {{site.data.icons.book}}](../documentation/inputfiles.html              "Documentation / Input Files")
 - Energy- and gradient-based interface for calculations